(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C31H33Cl4N3O4S — CID 100579034

IUPAC(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl4N3O4S/c1-2-29(31(40)36-24-8-4-3-5-9-24)37(19-21-11-16-27(34)28(35)17-21)30(39)20-38(25-10-6-7-23(33)18-25)43(41,42)26-14-12-22(32)13-15-26/h6-7,10-18,24,29H,2-5,8-9,19-20H2,1H3,(H,36,40)/t29-/m0/s1
InChIKeyYVRSCLGBNLASPK-LJAQVGFWSA-N
MW685.50 g/mol
LogP7.75
Rot. Bonds11

About (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100579034) has the molecular formula C31H33Cl4N3O4S and a molecular weight of 685.50 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100579034
Molecular FormulaC31H33Cl4N3O4S
Molecular Weight685.50 g/mol
Exact Mass683.09
IUPAC Name(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl4N3O4S/c1-2-29(31(40)36-24-8-4-3-5-9-24)37(19-21-11-16-27(34)28(35)17-21)30(39)20-38(25-10-6-7-23(33)18-25)43(41,42)26-14-12-22(32)13-15-26/h6-7,10-18,24,29H,2-5,8-9,19-20H2,1H3,(H,36,40)/t29-/m0/s1
InChIKeyYVRSCLGBNLASPK-LJAQVGFWSA-N
XLogP7.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.50
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645442
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640709
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640706
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132630971
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544034
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100559398
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643536
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634766
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100576694
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100577587
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558202
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100579034) is (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is YVRSCLGBNLASPK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33Cl4N3O4S/c1-2-29(31(40)36-24-8-4-3-5-9-24)37(19-21-11-16-27(34)28(35)17-21)30(39)20-38(25-10-6-7-23(33)18-25)43(41,42)26-14-12-22(32)13-15-26/h6-7,10-18,24,29H,2-5,8-9,19-20H2,1H3,(H,36,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 685.50 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100579034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).