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

C22H21N3O6S — CID 1107731

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6S/c1-31-21-13-6-5-8-17(21)15-23-22(26)16-24(18-9-7-10-19(14-18)25(27)28)32(29,30)20-11-3-2-4-12-20/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyJTCCRAWUEZKSNQ-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.12
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 1107731) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID1107731
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6S/c1-31-21-13-6-5-8-17(21)15-23-22(26)16-24(18-9-7-10-19(14-18)25(27)28)32(29,30)20-11-3-2-4-12-20/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyJTCCRAWUEZKSNQ-UHFFFAOYSA-N
XLogP3.12
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.12
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)-3-nitroanilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30209081
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
N-[(2-methoxyphenyl)methyl]-2-(N-(3-methylphenyl)sulfonylanilino)acetamide
CID 26564448
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 126033129
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1336294
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1339603
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1362811
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 1118184
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30209474
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide (CID 1107731) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is JTCCRAWUEZKSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-31-21-13-6-5-8-17(21)15-23-22(26)16-24(18-9-7-10-19(14-18)25(27)28)32(29,30)20-11-3-2-4-12-20/h2-14H,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.12, 9 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-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1107731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).