(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H43N3O4S — CID 100529447

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-5-32(34(39)35-29-16-8-6-9-17-29)36(23-28-15-13-12-14-26(28)3)33(38)24-37(30-21-20-25(2)27(4)22-30)42(40,41)31-18-10-7-11-19-31/h7,10-15,18-22,29,32H,5-6,8-9,16-17,23-24H2,1-4H3,(H,35,39)/t32-/m1/s1
InChIKeyUNCPKSYVJLDILN-JGCGQSQUSA-N
MW589.80 g/mol
LogP6.06
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100529447) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100529447
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-5-32(34(39)35-29-16-8-6-9-17-29)36(23-28-15-13-12-14-26(28)3)33(38)24-37(30-21-20-25(2)27(4)22-30)42(40,41)31-18-10-7-11-19-31/h7,10-15,18-22,29,32H,5-6,8-9,16-17,23-24H2,1-4H3,(H,35,39)/t32-/m1/s1
InChIKeyUNCPKSYVJLDILN-JGCGQSQUSA-N
XLogP6.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132631079
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637427
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175938
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100532313
N-cyclohexyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132623220
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631188
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529757
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634431
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637395
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632251
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132687800
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525565

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100529447) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is UNCPKSYVJLDILN-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-5-32(34(39)35-29-16-8-6-9-17-29)36(23-28-15-13-12-14-26(28)3)33(38)24-37(30-21-20-25(2)27(4)22-30)42(40,41)31-18-10-7-11-19-31/h7,10-15,18-22,29,32H,5-6,8-9,16-17,23-24H2,1-4H3,(H,35,39)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 589.80 g/mol, XLogP of 6.06, 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)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100529447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).