4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C47H53ClF3N5O6S3 — CID 131971715

IUPAC4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCN2C[C@@H]3CC2CO3)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCC3)CC2)cc1
InChIInChI=1S/C47H53ClF3N5O6S3/c48-36-15-11-33(12-16-36)43-10-6-1-3-7-35(43)29-54-23-25-55(26-24-54)38-17-13-34(14-18-38)46(57)53-65(60,61)42-19-20-44(45(28-42)64(58,59)47(49,50)51)52-37(32-63-41-8-4-2-5-9-41)21-22-56-30-40-27-39(56)31-62-40/h2,4-5,8-9,11-20,28,37,39-40,52H,1,3,6-7,10,21-27,29-32H2,(H,53,57)/t37?,39?,40-/m0/s1
InChIKeyJCQXWOLCNZESOL-FLERNXFASA-N
MW972.62 g/mol
LogP8.73
Rot. Bonds16

About 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131971715) has the molecular formula C47H53ClF3N5O6S3 and a molecular weight of 972.62 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID131971715
Molecular FormulaC47H53ClF3N5O6S3
Molecular Weight972.62 g/mol
Exact Mass971.28
IUPAC Name4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC(CCN2C[C@@H]3CC2CO3)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCC3)CC2)cc1
InChIInChI=1S/C47H53ClF3N5O6S3/c48-36-15-11-33(12-16-36)43-10-6-1-3-7-35(43)29-54-23-25-55(26-24-54)38-17-13-34(14-18-38)46(57)53-65(60,61)42-19-20-44(45(28-42)64(58,59)47(49,50)51)52-37(32-63-41-8-4-2-5-9-41)21-22-56-30-40-27-39(56)31-62-40/h2,4-5,8-9,11-20,28,37,39-40,52H,1,3,6-7,10,21-27,29-32H2,(H,53,57)/t37?,39?,40-/m0/s1
InChIKeyJCQXWOLCNZESOL-FLERNXFASA-N
XLogP8.73
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.62
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 25119304
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131971717
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,6-dimethylmorpholin-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325904
N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide
CID 87509123
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 57330657
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 16678868
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325280
4-[4-[[4-(4-chlorophenyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325070
N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide
CID 172546481
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 25118585
4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131976416
N-[4-[[4-[[(Z)-but-1-enyl]-(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide
CID 131975474

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131971715) is 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC(CCN2C[C@@H]3CC2CO3)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is JCQXWOLCNZESOL-FLERNXFASA-N. The full InChI is InChI=1S/C47H53ClF3N5O6S3/c48-36-15-11-33(12-16-36)43-10-6-1-3-7-35(43)29-54-23-25-55(26-24-54)38-17-13-34(14-18-38)46(57)53-65(60,61)42-19-20-44(45(28-42)64(58,59)47(49,50)51)52-37(32-63-41-8-4-2-5-9-41)21-22-56-30-40-27-39(56)31-62-40/h2,4-5,8-9,11-20,28,37,39-40,52H,1,3,6-7,10,21-27,29-32H2,(H,53,57)/t37?,39?,40-/m0/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 972.62 g/mol, XLogP of 8.73, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131971715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).