(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C29H34ClN3O5S — CID 125111993

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O5S/c1-5-21(2)31-29(35)22(3)32(19-23-10-9-11-24(30)18-23)28(34)20-33(25-14-16-26(38-4)17-15-25)39(36,37)27-12-7-6-8-13-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,31,35)/t21-,22+/m1/s1
InChIKeyXXICPKZULLDDCM-YADHBBJMSA-N
MW572.13 g/mol
LogP4.88
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125111993) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125111993
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O5S/c1-5-21(2)31-29(35)22(3)32(19-23-10-9-11-24(30)18-23)28(34)20-33(25-14-16-26(38-4)17-15-25)39(36,37)27-12-7-6-8-13-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,31,35)/t21-,22+/m1/s1
InChIKeyXXICPKZULLDDCM-YADHBBJMSA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133225724
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100533847
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610860
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125107070
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125099240
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132623723
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109831
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 133225723
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100601496
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125106817
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125106154
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100611163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125111993) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is XXICPKZULLDDCM-YADHBBJMSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-5-21(2)31-29(35)22(3)32(19-23-10-9-11-24(30)18-23)28(34)20-33(25-14-16-26(38-4)17-15-25)39(36,37)27-12-7-6-8-13-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,31,35)/t21-,22+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 572.13 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125111993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).