(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C32H38ClN3O4S — CID 100543242

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38ClN3O4S/c1-3-30(32(38)34-27-10-6-4-7-11-27)35(22-25-16-14-24(2)15-17-25)31(37)23-36(28-20-18-26(33)19-21-28)41(39,40)29-12-8-5-9-13-29/h5,8-9,12-21,27,30H,3-4,6-7,10-11,22-23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyBEGFNBFSARSBOO-SSEXGKCCSA-N
MW596.19 g/mol
LogP6.10
Rot. Bonds11

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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100543242) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100543242
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38ClN3O4S/c1-3-30(32(38)34-27-10-6-4-7-11-27)35(22-25-16-14-24(2)15-17-25)31(37)23-36(28-20-18-26(33)19-21-28)41(39,40)29-12-8-5-9-13-29/h5,8-9,12-21,27,30H,3-4,6-7,10-11,22-23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyBEGFNBFSARSBOO-SSEXGKCCSA-N
XLogP6.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132632340
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132626500
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062699
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132645669
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638085
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100566629
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637395
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525361

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100543242) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is BEGFNBFSARSBOO-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-3-30(32(38)34-27-10-6-4-7-11-27)35(22-25-16-14-24(2)15-17-25)31(37)23-36(28-20-18-26(33)19-21-28)41(39,40)29-12-8-5-9-13-29/h5,8-9,12-21,27,30H,3-4,6-7,10-11,22-23H2,1-2H3,(H,34,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 596.19 g/mol, XLogP of 6.10, 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)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100543242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).