2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide

C21H18ClN3O6S — CID 1362811

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O6S/c1-31-20-11-10-15(22)12-19(20)23-21(26)14-24(16-6-5-7-17(13-16)25(27)28)32(29,30)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,23,26)
InChIKeyYYZLRTCJIQRQQR-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.09
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 1362811) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID1362811
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O6S/c1-31-20-11-10-15(22)12-19(20)23-21(26)14-24(16-6-5-7-17(13-16)25(27)28)32(29,30)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,23,26)
InChIKeyYYZLRTCJIQRQQR-UHFFFAOYSA-N
XLogP4.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 51343549
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1103809
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
CID 1016308
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
N-(5-chloro-2-phenoxyphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126278871
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1107731
N-(5-chloro-2-methoxyphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193652
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-difluorophenyl)acetamide
CID 1317979
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894011

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 1362811) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is YYZLRTCJIQRQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c1-31-20-11-10-15(22)12-19(20)23-21(26)14-24(16-6-5-7-17(13-16)25(27)28)32(29,30)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 475.91 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 1362811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).