(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C32H37Cl2N3O4S — CID 100557127

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-3-30(32(39)35-26-10-6-4-7-11-26)36(21-24-15-17-25(33)18-16-24)31(38)22-37(27-19-14-23(2)29(34)20-27)42(40,41)28-12-8-5-9-13-28/h5,8-9,12-20,26,30H,3-4,6-7,10-11,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
InChIKeyYUOFCPWBUQEGLR-SSEXGKCCSA-N
MW630.64 g/mol
LogP6.75
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100557127) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100557127
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-3-30(32(39)35-26-10-6-4-7-11-26)36(21-24-15-17-25(33)18-16-24)31(38)22-37(27-19-14-23(2)29(34)20-27)42(40,41)28-12-8-5-9-13-28/h5,8-9,12-20,26,30H,3-4,6-7,10-11,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1
InChIKeyYUOFCPWBUQEGLR-SSEXGKCCSA-N
XLogP6.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637395
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100557928
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100577004
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601675
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595366
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248234
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100570663
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638085
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525565
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543242
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524796

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100557127) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is YUOFCPWBUQEGLR-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-3-30(32(39)35-26-10-6-4-7-11-26)36(21-24-15-17-25(33)18-16-24)31(38)22-37(27-19-14-23(2)29(34)20-27)42(40,41)28-12-8-5-9-13-28/h5,8-9,12-20,26,30H,3-4,6-7,10-11,21-22H2,1-2H3,(H,35,39)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 630.64 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100557127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).