(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide

C27H35Cl2N3O4S — CID 100580732

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H35Cl2N3O4S/c1-4-25(27(34)30-21-8-6-5-7-9-21)32(17-20-12-15-23(28)24(29)16-20)26(33)18-31(3)37(35,36)22-13-10-19(2)11-14-22/h10-16,21,25H,4-9,17-18H2,1-3H3,(H,30,34)/t25-/m0/s1
InChIKeyKIZXENCTSMHWEM-VWLOTQADSA-N
MW568.57 g/mol
LogP5.18
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide (PubChem CID 100580732) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
PubChem CID100580732
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H35Cl2N3O4S/c1-4-25(27(34)30-21-8-6-5-7-9-21)32(17-20-12-15-23(28)24(29)16-20)26(33)18-31(3)37(35,36)22-13-10-19(2)11-14-22/h10-16,21,25H,4-9,17-18H2,1-3H3,(H,30,34)/t25-/m0/s1
InChIKeyKIZXENCTSMHWEM-VWLOTQADSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547594
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 132624292
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548166
(2R)-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 100560953
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100577304
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100577587
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 100594836
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643536
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132642765
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547753
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100577350
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100577358

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide (CID 100580732) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide?
The InChIKey is KIZXENCTSMHWEM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-4-25(27(34)30-21-8-6-5-7-9-21)32(17-20-12-15-23(28)24(29)16-20)26(33)18-31(3)37(35,36)22-13-10-19(2)11-14-22/h10-16,21,25H,4-9,17-18H2,1-3H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide has a molecular weight of 568.57 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide is sourced from PubChem (CID 100580732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).