(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C31H38ClN3O5S — CID 125051046

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-27(31(37)33-22(3)4)34(20-24-13-9-8-12-23(24)5)30(36)21-35(28-14-10-11-15-29(28)40-7-2)41(38,39)26-18-16-25(32)17-19-26/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)/t27-/m1/s1
InChIKeyQQOUKRWDGAEWCE-HHHXNRCGSA-N
MW600.18 g/mol
LogP5.57
Rot. Bonds13

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125051046) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125051046
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-27(31(37)33-22(3)4)34(20-24-13-9-8-12-23(24)5)30(36)21-35(28-14-10-11-15-29(28)40-7-2)41(38,39)26-18-16-25(32)17-19-26/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)/t27-/m1/s1
InChIKeyQQOUKRWDGAEWCE-HHHXNRCGSA-N
XLogP5.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097058
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695235
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695584
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132750398
(2R)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737495
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646914
2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132697700
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132692780
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755796
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100735913
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methylbutanamide
CID 132694556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125051046) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is QQOUKRWDGAEWCE-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-6-27(31(37)33-22(3)4)34(20-24-13-9-8-12-23(24)5)30(36)21-35(28-14-10-11-15-29(28)40-7-2)41(38,39)26-18-16-25(32)17-19-26/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 600.18 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125051046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).