(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C33H40ClN3O4S — CID 100602596

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H40ClN3O4S/c1-3-30(33(39)35-27-16-9-5-10-17-27)36(23-22-26-14-7-4-8-15-26)32(38)24-37(31-21-13-20-29(34)25(31)2)42(40,41)28-18-11-6-12-19-28/h4,6-8,11-15,18-21,27,30H,3,5,9-10,16-17,22-24H2,1-2H3,(H,35,39)/t30-/m0/s1
InChIKeyUJNPGLKKHSCAHH-PMERELPUSA-N
MW610.22 g/mol
LogP6.14
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100602596) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100602596
Molecular FormulaC33H40ClN3O4S
Molecular Weight610.22 g/mol
Exact Mass609.24
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H40ClN3O4S/c1-3-30(33(39)35-27-16-9-5-10-17-27)36(23-22-26-14-7-4-8-15-26)32(38)24-37(31-21-13-20-29(34)25(31)2)42(40,41)28-18-11-6-12-19-28/h4,6-8,11-15,18-21,27,30H,3,5,9-10,16-17,22-24H2,1-2H3,(H,35,39)/t30-/m0/s1
InChIKeyUJNPGLKKHSCAHH-PMERELPUSA-N
XLogP6.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.22
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100604340
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605153
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603112
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100607284
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132691225
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 125058985
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607222
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638460
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132638575
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100608172
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100602596) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is UJNPGLKKHSCAHH-PMERELPUSA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-3-30(33(39)35-27-16-9-5-10-17-27)36(23-22-26-14-7-4-8-15-26)32(38)24-37(31-21-13-20-29(34)25(31)2)42(40,41)28-18-11-6-12-19-28/h4,6-8,11-15,18-21,27,30H,3,5,9-10,16-17,22-24H2,1-2H3,(H,35,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 610.22 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100602596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).