2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

C16H15ClN2O6S — CID 100538838

IUPAC2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1C
InChIInChI=1S/C16H15ClN2O6S/c1-10-6-7-12(19(22)23)8-15(10)26(24,25)18(9-16(20)21)14-5-3-4-13(17)11(14)2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyUXYHQTRCEWQUBW-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.14
Rot. Bonds6

About 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100538838) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100538838
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Name2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1C
InChIInChI=1S/C16H15ClN2O6S/c1-10-6-7-12(19(22)23)8-15(10)26(24,25)18(9-16(20)21)14-5-3-4-13(17)11(14)2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyUXYHQTRCEWQUBW-UHFFFAOYSA-N
XLogP3.14
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883
2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100533072
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
CID 100544359

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (CID 100538838) is 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1C.
What is the InChIKey of 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is UXYHQTRCEWQUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-10-6-7-12(19(22)23)8-15(10)26(24,25)18(9-16(20)21)14-5-3-4-13(17)11(14)2/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 398.82 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100538838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).