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-λ6-sulfanyl]methanamine

C62H76F4N12O7S4 — CID 160538619

IUPAC3-[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-λ6-sulfanyl]methanamine
SMILESC=S(=O)(NC)N1CCN(c2c[nH]c3ccccc23)CC1.CC(F)(F)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.O=S(=O)(c1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C19H19FN2O2S.C15H17F3N2O2S.C14H20N4O2S.C14H20N4OS/c20-15-6-7-17-18(13-21-19(17)12-15)14-8-10-22(11-9-14)25(23,24)16-4-2-1-3-5-16;1-15(17,18)23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(16)2-3-12(13)14;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;1-15-20(2,19)18-9-7-17(8-10-18)14-11-16-13-6-4-3-5-12(13)14/h1-7,12-14,21H,8-11H2;2-3,8-10,19H,4-7H2,1H3;3-6,11,15H,7-10H2,1-2H3;3-6,11,16H,2,7-10H2,1H3,(H,15,19)
InChIKeyQWMCWGRGSVNETD-UHFFFAOYSA-N
MW1305.63 g/mol
LogP9.46
Rot. Bonds12

About 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-λ6-sulfanyl]methanamine

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-λ6-sulfanyl]methanamine (PubChem CID 160538619) has the molecular formula C62H76F4N12O7S4 and a molecular weight of 1305.63 g/mol. Its IUPAC name is 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-λ6-sulfanyl]methanamine.

Molecular Properties

Compound Name3-[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-λ6-sulfanyl]methanamine
PubChem CID160538619
Molecular FormulaC62H76F4N12O7S4
Molecular Weight1305.63 g/mol
Exact Mass1304.48
IUPAC Name3-[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-λ6-sulfanyl]methanamine
SMILESC=S(=O)(NC)N1CCN(c2c[nH]c3ccccc23)CC1.CC(F)(F)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.O=S(=O)(c1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C19H19FN2O2S.C15H17F3N2O2S.C14H20N4O2S.C14H20N4OS/c20-15-6-7-17-18(13-21-19(17)12-15)14-8-10-22(11-9-14)25(23,24)16-4-2-1-3-5-16;1-15(17,18)23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(16)2-3-12(13)14;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;1-15-20(2,19)18-9-7-17(8-10-18)14-11-16-13-6-4-3-5-12(13)14/h1-7,12-14,21H,8-11H2;2-3,8-10,19H,4-7H2,1H3;3-6,11,15H,7-10H2,1-2H3;3-6,11,16H,2,7-10H2,1H3,(H,15,19)
InChIKeyQWMCWGRGSVNETD-UHFFFAOYSA-N
XLogP9.46
TPSA217.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.63
LogP ≤ 59.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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-λ6-sulfanyl]methanamine with MolForge

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Related Compounds

Tmpyp
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5-[4-[1-(Benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride
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tetrakis(N-ethylpyridinium-4-yl)porphyrin tetratosylate
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CID 11979833
bis(2-pyridin-2-ylpyridine);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);toluene;bis(trifluoromethanesulfonate)
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CID 143949709
(1S)-1-[7-[(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-4-yl]-1H-indol-3-yl]-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-5-[3-[(1R)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-1H-indol-7-yl]-3,4-dihydro-1H-isoquinoline
CID 146368593
6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
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4-(4-cyclopropylsulfonylpiperazin-1-yl)-1H-indole;4-(1H-indol-4-yl)-N,N-dimethylpiperazine-1-sulfonamide;4-(1H-indol-4-yl)piperazine-1-sulfonamide;4-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-1H-indole
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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

Frequently Asked Questions

What is the IUPAC name of 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-λ6-sulfanyl]methanamine?
The IUPAC name of 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-λ6-sulfanyl]methanamine (CID 160538619) is 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-λ6-sulfanyl]methanamine.
What is the SMILES notation for 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-λ6-sulfanyl]methanamine?
The canonical SMILES for 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-λ6-sulfanyl]methanamine is C=S(=O)(NC)N1CCN(c2c[nH]c3ccccc23)CC1.CC(F)(F)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.O=S(=O)(c1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 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-λ6-sulfanyl]methanamine?
The InChIKey is QWMCWGRGSVNETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S.C15H17F3N2O2S.C14H20N4O2S.C14H20N4OS/c20-15-6-7-17-18(13-21-19(17)12-15)14-8-10-22(11-9-14)25(23,24)16-4-2-1-3-5-16;1-15(17,18)23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(16)2-3-12(13)14;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;1-15-20(2,19)18-9-7-17(8-10-18)14-11-16-13-6-4-3-5-12(13)14/h1-7,12-14,21H,8-11H2;2-3,8-10,19H,4-7H2,1H3;3-6,11,15H,7-10H2,1-2H3;3-6,11,16H,2,7-10H2,1H3,(H,15,19).
What are the key properties of 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-λ6-sulfanyl]methanamine?
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-λ6-sulfanyl]methanamine has a molecular weight of 1305.63 g/mol, XLogP of 9.46, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-λ6-sulfanyl]methanamine is sourced from PubChem (CID 160538619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).