(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C31H38ClN3O5S — CID 100646914

IUPAC(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-23(4)33-31(37)27(6-2)34(21-24-13-9-8-10-14-24)30(36)22-35(28-15-11-12-16-29(28)40-7-3)41(38,39)26-19-17-25(32)18-20-26/h8-20,23,27H,5-7,21-22H2,1-4H3,(H,33,37)/t23-,27-/m0/s1
InChIKeyMBWMZWMLOOAGBJ-HOFKKMOUSA-N
MW600.18 g/mol
LogP5.66
Rot. Bonds14

About (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100646914) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100646914
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-23(4)33-31(37)27(6-2)34(21-24-13-9-8-10-14-24)30(36)22-35(28-15-11-12-16-29(28)40-7-3)41(38,39)26-19-17-25(32)18-20-26/h8-20,23,27H,5-7,21-22H2,1-4H3,(H,33,37)/t23-,27-/m0/s1
InChIKeyMBWMZWMLOOAGBJ-HOFKKMOUSA-N
XLogP5.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125095291
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125095290
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099745
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125092787
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
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125098816
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571717
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125086832
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132749254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100646914) is (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is MBWMZWMLOOAGBJ-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-5-23(4)33-31(37)27(6-2)34(21-24-13-9-8-10-14-24)30(36)22-35(28-15-11-12-16-29(28)40-7-3)41(38,39)26-19-17-25(32)18-20-26/h8-20,23,27H,5-7,21-22H2,1-4H3,(H,33,37)/t23-,27-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 600.18 g/mol, XLogP of 5.66, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100646914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).