4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid

C9H11ClN2O4S — CID 21411373

IUPAC4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid
SMILESCN(C)C(=O)c1cc(S(=O)(=O)O)c(Cl)cc1N
InChIInChI=1S/C9H11ClN2O4S/c1-12(2)9(13)5-3-8(17(14,15)16)6(10)4-7(5)11/h3-4H,11H2,1-2H3,(H,14,15,16)
InChIKeyLKGAVVILAOLZHX-UHFFFAOYSA-N
MW278.72 g/mol
LogP0.87
Rot. Bonds2

About 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid

4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid (PubChem CID 21411373) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid
PubChem CID21411373
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid
SMILESCN(C)C(=O)c1cc(S(=O)(=O)O)c(Cl)cc1N
InChIInChI=1S/C9H11ClN2O4S/c1-12(2)9(13)5-3-8(17(14,15)16)6(10)4-7(5)11/h3-4H,11H2,1-2H3,(H,14,15,16)
InChIKeyLKGAVVILAOLZHX-UHFFFAOYSA-N
XLogP0.87
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(dimethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372566
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
2-amino-4-fluoro-N,N-dimethyl-5-sulfanylbenzamide
CID 167232867
2-chloro-N,N-dimethyl-5-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64631355
4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol
CID 88515963
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 977911
3,4-dichloro-5-(dimethylcarbamoyl)benzenesulfonyl chloride
CID 65371801
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
2-amino-5-chloro-4-sulfamoylbenzoic acid
CID 163729654

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid?
The IUPAC name of 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid (CID 21411373) is 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid.
What is the SMILES notation for 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid?
The canonical SMILES for 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid is CN(C)C(=O)c1cc(S(=O)(=O)O)c(Cl)cc1N.
What is the InChIKey of 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid?
The InChIKey is LKGAVVILAOLZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-12(2)9(13)5-3-8(17(14,15)16)6(10)4-7(5)11/h3-4H,11H2,1-2H3,(H,14,15,16).
What are the key properties of 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid?
4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid has a molecular weight of 278.72 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid is sourced from PubChem (CID 21411373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).