methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate

C17H16ClNO5S — CID 123750606

IUPACmethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO5S/c1-11-8-13(17(21)24-2)15(9-14(11)18)19-16(20)10-25(22,23)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyNDUWAVJNAVTDOG-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate

methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate (PubChem CID 123750606) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate
PubChem CID123750606
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Namemethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO5S/c1-11-8-13(17(21)24-2)15(9-14(11)18)19-16(20)10-25(22,23)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyNDUWAVJNAVTDOG-UHFFFAOYSA-N
XLogP2.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[(2-methoxyacetyl)amino]-5-methylbenzoate
CID 11000181
ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
CID 166531649
2-(benzenesulfonyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 3543556
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfonylacetamide
CID 4235216
2-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 4653730
N-(2-aminophenyl)-2-(benzenesulfonyl)acetamide
CID 43444147
2-(benzenesulfonyl)-N-(2-propan-2-ylphenyl)acetamide
CID 2992103
2-(benzenesulfonyl)-N-(5-chloro-2-pyridinyl)acetamide
CID 2985129
N-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 27449091
2-(4-chlorophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 25392753
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylacetamide
CID 50784526
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylacetamide
CID 2966880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate?
The IUPAC name of methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate (CID 123750606) is methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate?
The canonical SMILES for methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate is COC(=O)c1cc(C)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate?
The InChIKey is NDUWAVJNAVTDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-11-8-13(17(21)24-2)15(9-14(11)18)19-16(20)10-25(22,23)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate?
methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate has a molecular weight of 381.84 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate is sourced from PubChem (CID 123750606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).