1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole

C99H103F10N15O10S5 — CID 161305069

IUPAC1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole
SMILESCc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)cc1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/4C20H21F2N3O2S.C19H19F2N3O2S/c1-14-2-5-16(6-3-14)28(26,27)25-13-18(20(21)22)17-12-15(4-7-19(17)25)24-10-8-23-9-11-24;3*1-14-3-2-4-16(11-14)28(26,27)25-13-18(20(21)22)17-12-15(5-6-19(17)25)24-9-7-23-8-10-24;20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h2-7,12-13,20,23H,8-11H2,1H3;3*2-6,11-13,20,23H,7-10H2,1H3;1-7,12-13,19,22H,8-11H2
InChIKeyVIDGDXRMTACLHK-UHFFFAOYSA-N
MW2013.32 g/mol
LogP17.36
Rot. Bonds20

About 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole

1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole (PubChem CID 161305069) has the molecular formula C99H103F10N15O10S5 and a molecular weight of 2013.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole
PubChem CID161305069
Molecular FormulaC99H103F10N15O10S5
Molecular Weight2013.32 g/mol
Exact Mass2011.65
IUPAC Name1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole
SMILESCc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)cc1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/4C20H21F2N3O2S.C19H19F2N3O2S/c1-14-2-5-16(6-3-14)28(26,27)25-13-18(20(21)22)17-12-15(4-7-19(17)25)24-10-8-23-9-11-24;3*1-14-3-2-4-16(11-14)28(26,27)25-13-18(20(21)22)17-12-15(5-6-19(17)25)24-9-7-23-8-10-24;20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h2-7,12-13,20,23H,8-11H2,1H3;3*2-6,11-13,20,23H,7-10H2,1H3;1-7,12-13,19,22H,8-11H2
InChIKeyVIDGDXRMTACLHK-UHFFFAOYSA-N
XLogP17.36
TPSA271.70 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002013.32
LogP ≤ 517.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

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Related Compounds

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(PHEN)3-LiTFSI
CID 168302466
Bis(4-cyclohexyl-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole);3-(difluoromethyl)-1-(2-methylphenyl)sulfonyl-4-piperidin-1-ylindole;1-(3-methylphenyl)sulfonyl-4-piperidin-1-yl-3-(2,2,2-trifluoroethyl)indole
CID 157894210
6-(3-cyano-1-cyclopentyl-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;N-[(1S)-1-cyclopropylethyl]-6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]pyridine-3-sulfonamide;6-(3,5-dicyano-1-cyclopentylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide;6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 158784767
6-(3-cyano-1-cyclobutyl-6-fluoroindol-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclopentyl-6-fluoroindol-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclopentyl-6-methylindol-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-6-fluoro-1-propylindol-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;1-cyclohexyl-6-methyl-2-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonyl-2-pyridinyl]indole-3-carbonitrile
CID 159021042
benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-lambda6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-lambda6-sulfanyl]methanamine
CID 159495100
7-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2,3,4-tetrahydroquinoline;7-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2,3,4-tetrahydroquinoline;7-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2,3,4-tetrahydroquinoline
CID 159773516
tetrakis((2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide);carbanide;bis([(1R,2R)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide);methane;tetrakis(1-methyl-4-propan-2-ylbenzene);tetrakis(pyridine);hexakis(ruthenium(4+));bis(trifluoroborane);trifluoromethanesulfonate;difluoride;hexafluorophosphate
CID 159901868
N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)-N-(1-methylcyclopropyl)pyridine-3-sulfonamide;6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-sulfonamide
CID 160121618
(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;bis((1S)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline);(1R)-1-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1S)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 160390965
3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-lambda6-sulfanyl]methanamine
CID 160538619
6-[3-cyano-1-(3-cyanophenyl)-6-ethyl-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide;6-[3-cyano-5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-fluoro-1-(3-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-fluoro-6-methyl-1-(1-methylpyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 160748874

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole (CID 161305069) is 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole is Cc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)cc1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)c1.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole?
The InChIKey is VIDGDXRMTACLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H21F2N3O2S.C19H19F2N3O2S/c1-14-2-5-16(6-3-14)28(26,27)25-13-18(20(21)22)17-12-15(4-7-19(17)25)24-10-8-23-9-11-24;3*1-14-3-2-4-16(11-14)28(26,27)25-13-18(20(21)22)17-12-15(5-6-19(17)25)24-9-7-23-8-10-24;20-19(21)17-13-24(27(25,26)15-4-2-1-3-5-15)18-7-6-14(12-16(17)18)23-10-8-22-9-11-23/h2-7,12-13,20,23H,8-11H2,1H3;3*2-6,11-13,20,23H,7-10H2,1H3;1-7,12-13,19,22H,8-11H2.
What are the key properties of 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole?
1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole has a molecular weight of 2013.32 g/mol, XLogP of 17.36, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(difluoromethyl)-5-piperazin-1-ylindole;tris(3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-5-piperazin-1-ylindole);3-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-5-piperazin-1-ylindole is sourced from PubChem (CID 161305069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).