N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C29H32F3N3O6S3 — CID 156690509

IUPACN-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCN2CCC(O)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H32F3N3O6S3/c30-29(31,32)43(38,39)27-19-25(44(40,41)34-28(37)21-7-3-1-4-8-21)11-12-26(27)33-22(20-42-24-9-5-2-6-10-24)13-16-35-17-14-23(36)15-18-35/h1-12,19,22-23,33,36H,13-18,20H2,(H,34,37)
InChIKeyJXPOFAHHOPHIDM-UHFFFAOYSA-N
MW671.79 g/mol
LogP4.52
Rot. Bonds12

About N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 156690509) has the molecular formula C29H32F3N3O6S3 and a molecular weight of 671.79 g/mol. Its IUPAC name is N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID156690509
Molecular FormulaC29H32F3N3O6S3
Molecular Weight671.79 g/mol
Exact Mass671.14
IUPAC NameN-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCN2CCC(O)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H32F3N3O6S3/c30-29(31,32)43(38,39)27-19-25(44(40,41)34-28(37)21-7-3-1-4-8-21)11-12-26(27)33-22(20-42-24-9-5-2-6-10-24)13-16-35-17-14-23(36)15-18-35/h1-12,19,22-23,33,36H,13-18,20H2,(H,34,37)
InChIKeyJXPOFAHHOPHIDM-UHFFFAOYSA-N
XLogP4.52
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.79
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
4-(oxan-4-ylamino)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-sulfanylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170584469
4-(4,4-dimethylpiperidin-1-yl)-N-[4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788270
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155239047
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325258
4-[4-[(R)-[(2-aminoacetyl)amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125171
tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 173012086
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 156690509) is N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC(CCN2CCC(O)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is JXPOFAHHOPHIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O6S3/c30-29(31,32)43(38,39)27-19-25(44(40,41)34-28(37)21-7-3-1-4-8-21)11-12-26(27)33-22(20-42-24-9-5-2-6-10-24)13-16-35-17-14-23(36)15-18-35/h1-12,19,22-23,33,36H,13-18,20H2,(H,34,37).
What are the key properties of N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 671.79 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 156690509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).