4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C40H41ClF3N5O5S3 — CID 131976467

IUPAC4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCN(C)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3ccccc3-c3ccc(Cl)cc3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H41ClF3N5O5S3/c1-49(2)26-33(27-55-34-9-4-3-5-10-34)47-37-21-20-35(24-38(37)56(51,52)40(42,43)44)57(53,54)48-39(50)29-14-18-32(19-15-29)46-23-22-45-25-30-8-6-7-11-36(30)28-12-16-31(41)17-13-28/h3-21,24,33,45-47H,22-23,25-27H2,1-2H3,(H,48,50)/t33-/m1/s1
InChIKeyUKODPCWKEPWRFU-MGBGTMOVSA-N
MW860.45 g/mol
LogP7.76
Rot. Bonds18

About 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131976467) has the molecular formula C40H41ClF3N5O5S3 and a molecular weight of 860.45 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID131976467
Molecular FormulaC40H41ClF3N5O5S3
Molecular Weight860.45 g/mol
Exact Mass859.19
IUPAC Name4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCN(C)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3ccccc3-c3ccc(Cl)cc3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H41ClF3N5O5S3/c1-49(2)26-33(27-55-34-9-4-3-5-10-34)47-37-21-20-35(24-38(37)56(51,52)40(42,43)44)57(53,54)48-39(50)29-14-18-32(19-15-29)46-23-22-45-25-30-8-6-7-11-36(30)28-12-16-31(41)17-13-28/h3-21,24,33,45-47H,22-23,25-27H2,1-2H3,(H,48,50)/t33-/m1/s1
InChIKeyUKODPCWKEPWRFU-MGBGTMOVSA-N
XLogP7.76
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.45
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976598
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide
CID 131976536
N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide
CID 131976615
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-diethylcyclohexen-1-yl]methylamino]ethylamino]benzamide
CID 131976398
4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976638
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 166723989
4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976525
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-3-[(2R)-pyrrolidin-2-yl]propan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 166933613
4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976561
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 87325893
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide
CID 131976333

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131976467) is 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CN(C)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3ccccc3-c3ccc(Cl)cc3)cc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is UKODPCWKEPWRFU-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H41ClF3N5O5S3/c1-49(2)26-33(27-55-34-9-4-3-5-10-34)47-37-21-20-35(24-38(37)56(51,52)40(42,43)44)57(53,54)48-39(50)29-14-18-32(19-15-29)46-23-22-45-25-30-8-6-7-11-36(30)28-12-16-31(41)17-13-28/h3-21,24,33,45-47H,22-23,25-27H2,1-2H3,(H,48,50)/t33-/m1/s1.
What are the key properties of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 860.45 g/mol, XLogP of 7.76, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-N-[4-[[(2R)-1-(dimethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).