2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide

C25H26ClN3O4S — CID 1317743

IUPAC2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClN3O4S/c1-3-18(2)27-25(31)20-13-7-9-15-22(20)28-24(30)17-29(23-16-10-8-14-21(23)26)34(32,33)19-11-5-4-6-12-19/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyLDFOWXAXLYVVPQ-SFHVURJKSA-N
MW500.02 g/mol
LogP4.70
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 1317743) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
PubChem CID1317743
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26ClN3O4S/c1-3-18(2)27-25(31)20-13-7-9-15-22(20)28-24(30)17-29(23-16-10-8-14-21(23)26)34(32,33)19-11-5-4-6-12-19/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyLDFOWXAXLYVVPQ-SFHVURJKSA-N
XLogP4.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126128084
N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126414906
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126119507
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 982939
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 982937
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126185703
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide (CID 1317743) is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is LDFOWXAXLYVVPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-3-18(2)27-25(31)20-13-7-9-15-22(20)28-24(30)17-29(23-16-10-8-14-21(23)26)34(32,33)19-11-5-4-6-12-19/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 500.02 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 1317743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).