methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate

C23H21N3O7S — CID 21371799

IUPACmethyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C23H21N3O7S/c1-16-20(23(28)33-2)9-6-10-21(16)24-22(27)15-25(17-11-13-18(14-12-17)26(29)30)34(31,32)19-7-4-3-5-8-19/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyWPHPAXOBKTZMNQ-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.52
Rot. Bonds8

About methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate

methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate (PubChem CID 21371799) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
PubChem CID21371799
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Namemethyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C23H21N3O7S/c1-16-20(23(28)33-2)9-6-10-21(16)24-22(27)15-25(17-11-13-18(14-12-17)26(29)30)34(31,32)19-7-4-3-5-8-19/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyWPHPAXOBKTZMNQ-UHFFFAOYSA-N
XLogP3.52
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 126413914
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787
methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
CID 1357188
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2889961
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-methyl-3-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 53279437
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate (CID 21371799) is methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate?
The InChIKey is WPHPAXOBKTZMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-16-20(23(28)33-2)9-6-10-21(16)24-22(27)15-25(17-11-13-18(14-12-17)26(29)30)34(31,32)19-7-4-3-5-8-19/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate has a molecular weight of 483.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 21371799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).