2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate

C23H21N2O5S- — CID 2280082

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate
SMILESCc1ccc(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C23H22N2O5S/c1-16-12-13-18(14-17(16)2)25(31(29,30)19-8-4-3-5-9-19)15-22(26)24-21-11-7-6-10-20(21)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)/p-1
InChIKeyUGBWGCJFFUFHGN-UHFFFAOYSA-M
MW437.50 g/mol
LogP2.50
Rot. Bonds7

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate (PubChem CID 2280082) has the molecular formula C23H21N2O5S- and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate
PubChem CID2280082
Molecular FormulaC23H21N2O5S-
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate
SMILESCc1ccc(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C23H22N2O5S/c1-16-12-13-18(14-17(16)2)25(31(29,30)19-8-4-3-5-9-19)15-22(26)24-21-11-7-6-10-20(21)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)/p-1
InChIKeyUGBWGCJFFUFHGN-UHFFFAOYSA-M
XLogP2.50
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-ethylphenyl)acetamide
CID 30169297
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-phenylphenyl)acetamide
CID 126139478
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,5-dimethylphenyl)acetamide
CID 51345250
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,6-dimethylphenyl)acetamide
CID 51345251
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 51345410
N-(3,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 91671580
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-propan-2-ylacetamide
CID 51345236
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzamide
CID 126032099

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate (CID 2280082) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate is Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate?
The InChIKey is UGBWGCJFFUFHGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N2O5S/c1-16-12-13-18(14-17(16)2)25(31(29,30)19-8-4-3-5-9-19)15-22(26)24-21-11-7-6-10-20(21)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)/p-1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 2280082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).