3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid

C15H12ClN3O7S — CID 167961327

IUPAC3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O7S/c16-11-2-1-3-12(19(23)24)15(11)27(25,26)18-10-6-4-9(5-7-10)17-13(20)8-14(21)22/h1-7,18H,8H2,(H,17,20)(H,21,22)
InChIKeyIHCKVPYGFAHICH-UHFFFAOYSA-N
MW413.80 g/mol
LogP2.46
Rot. Bonds7

About 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid

3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid (PubChem CID 167961327) has the molecular formula C15H12ClN3O7S and a molecular weight of 413.80 g/mol. Its IUPAC name is 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid
PubChem CID167961327
Molecular FormulaC15H12ClN3O7S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O7S/c16-11-2-1-3-12(19(23)24)15(11)27(25,26)18-10-6-4-9(5-7-10)17-13(20)8-14(21)22/h1-7,18H,8H2,(H,17,20)(H,21,22)
InChIKeyIHCKVPYGFAHICH-UHFFFAOYSA-N
XLogP2.46
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 18159807
2-[4-[(2,6-dichlorophenyl)sulfonylamino]phenyl]acetate
CID 7042035
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880254
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
cis-(1R,2S)-N-[2-[4-[(2,6-dichlorophenyl)sulfonylamino]anilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 30893685
N-(4-methylsulfonylphenyl)-2-(2-nitrophenyl)acetamide
CID 51154622
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882163
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid (CID 167961327) is 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid?
The InChIKey is IHCKVPYGFAHICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O7S/c16-11-2-1-3-12(19(23)24)15(11)27(25,26)18-10-6-4-9(5-7-10)17-13(20)8-14(21)22/h1-7,18H,8H2,(H,17,20)(H,21,22).
What are the key properties of 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid?
3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid has a molecular weight of 413.80 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-6-nitrophenyl)sulfonylamino]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 167961327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).