1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide

C22H23F4N3O7S3 — CID 52943267

IUPAC1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc2c(c1)cc(S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1)n2S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H23F4N3O7S3/c1-36-17-6-7-19-16(12-17)13-21(29(19)37(30,31)20-5-3-2-4-18(20)23)38(32,33)28-10-8-15(9-11-28)14-27-39(34,35)22(24,25)26/h2-7,12-13,15,27H,8-11,14H2,1H3
InChIKeyPACLTQUNLBYGBX-UHFFFAOYSA-N
MW613.63 g/mol
LogP2.87
Rot. Bonds8

About 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide

1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide (PubChem CID 52943267) has the molecular formula C22H23F4N3O7S3 and a molecular weight of 613.63 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
PubChem CID52943267
Molecular FormulaC22H23F4N3O7S3
Molecular Weight613.63 g/mol
Exact Mass613.06
IUPAC Name1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc2c(c1)cc(S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1)n2S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H23F4N3O7S3/c1-36-17-6-7-19-16(12-17)13-21(29(19)37(30,31)20-5-3-2-4-18(20)23)38(32,33)28-10-8-15(9-11-28)14-27-39(34,35)22(24,25)26/h2-7,12-13,15,27H,8-11,14H2,1H3
InChIKeyPACLTQUNLBYGBX-UHFFFAOYSA-N
XLogP2.87
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-2-sulfonamide
CID 66547077
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
[9-(2,5-Dimethoxy-benzenesulfonyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl]-dimethyl-amine
CID 10027190
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
4-[5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole-1-sulfonyl]-phenylamine
CID 11361090
4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 23844114
[2-(1-Benzenesulfonyl-5-methoxy-2-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 9799635
{2-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9952250
1-(Benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide (CID 52943267) is 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide is COc1ccc2c(c1)cc(S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1)n2S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is PACLTQUNLBYGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O7S3/c1-36-17-6-7-19-16(12-17)13-21(29(19)37(30,31)20-5-3-2-4-18(20)23)38(32,33)28-10-8-15(9-11-28)14-27-39(34,35)22(24,25)26/h2-7,12-13,15,27H,8-11,14H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 613.63 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[1-[1-(2-fluorophenyl)sulfonyl-5-methoxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 52943267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).