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

C48H57ClF3N5O6S3 — CID 131975474

IUPACN-[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
SMILESCC/C=C\N(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C48H57ClF3N5O6S3/c1-2-3-25-55(31-32-58)26-24-40(35-64-42-11-7-5-8-12-42)53-45-23-22-43(33-46(45)65(60,61)48(50,51)52)66(62,63)54-47(59)37-16-20-41(21-17-37)57-29-27-56(28-30-57)34-38-10-6-4-9-13-44(38)36-14-18-39(49)19-15-36/h3,5,7-8,11-12,14-23,25,33,40,53,58H,2,4,6,9-10,13,24,26-32,34-35H2,1H3,(H,54,59)/b25-3-
InChIKeyIMTOLHKWFRYDAL-GYEZCXOLSA-N
MW988.66 g/mol
LogP9.47
Rot. Bonds20

About 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

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 (PubChem CID 131975474) has the molecular formula C48H57ClF3N5O6S3 and a molecular weight of 988.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID131975474
Molecular FormulaC48H57ClF3N5O6S3
Molecular Weight988.66 g/mol
Exact Mass987.31
IUPAC NameN-[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
SMILESCC/C=C\N(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C48H57ClF3N5O6S3/c1-2-3-25-55(31-32-58)26-24-40(35-64-42-11-7-5-8-12-42)53-45-23-22-43(33-46(45)65(60,61)48(50,51)52)66(62,63)54-47(59)37-16-20-41(21-17-37)57-29-27-56(28-30-57)34-38-10-6-4-9-13-44(38)36-14-18-39(49)19-15-36/h3,5,7-8,11-12,14-23,25,33,40,53,58H,2,4,6,9-10,13,24,26-32,34-35H2,1H3,(H,54,59)/b25-3-
InChIKeyIMTOLHKWFRYDAL-GYEZCXOLSA-N
XLogP9.47
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.66
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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)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-[[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
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-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 57330657
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
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)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976367
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
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
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2-methylpropylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 90281981
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170330197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\N(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IMTOLHKWFRYDAL-GYEZCXOLSA-N. The full InChI is InChI=1S/C48H57ClF3N5O6S3/c1-2-3-25-55(31-32-58)26-24-40(35-64-42-11-7-5-8-12-42)53-45-23-22-43(33-46(45)65(60,61)48(50,51)52)66(62,63)54-47(59)37-16-20-41(21-17-37)57-29-27-56(28-30-57)34-38-10-6-4-9-13-44(38)36-14-18-39(49)19-15-36/h3,5,7-8,11-12,14-23,25,33,40,53,58H,2,4,6,9-10,13,24,26-32,34-35H2,1H3,(H,54,59)/b25-3-.
What are the key properties of 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?
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 has a molecular weight of 988.66 g/mol, XLogP of 9.47, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131975474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).