2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid

C8H7ClN2O6S — CID 82861521

IUPAC2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H7ClN2O6S/c9-6-3-5(1-2-7(6)11(14)15)10-18(16,17)4-8(12)13/h1-3,10H,4H2,(H,12,13)
InChIKeyMZKHOXLMMSJEBE-UHFFFAOYSA-N
MW294.67 g/mol
LogP1.07
Rot. Bonds5

About 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid

2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid (PubChem CID 82861521) has the molecular formula C8H7ClN2O6S and a molecular weight of 294.67 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid
PubChem CID82861521
Molecular FormulaC8H7ClN2O6S
Molecular Weight294.67 g/mol
Exact Mass293.97
IUPAC Name2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H7ClN2O6S/c9-6-3-5(1-2-7(6)11(14)15)10-18(16,17)4-8(12)13/h1-3,10H,4H2,(H,12,13)
InChIKeyMZKHOXLMMSJEBE-UHFFFAOYSA-N
XLogP1.07
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 51.07
H-Bond Donors ≤ 52
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'}

Analyze 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-3-cyanophenyl)sulfamoyl]acetic acid
CID 43361980
N-(3-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 82865494
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
2-[(3-chloro-4-ethoxyphenyl)sulfamoyl]acetic acid
CID 60934471
3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
CID 161191303
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
CID 82888790
2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777
N-(3-chloro-4-nitrophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82865144
3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
CID 3690405
N-(3-chloro-4-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 82864476
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid (CID 82861521) is 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid is O=C(O)CS(=O)(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid?
The InChIKey is MZKHOXLMMSJEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O6S/c9-6-3-5(1-2-7(6)11(14)15)10-18(16,17)4-8(12)13/h1-3,10H,4H2,(H,12,13).
What are the key properties of 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid?
2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid has a molecular weight of 294.67 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid is sourced from PubChem (CID 82861521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).