4-carbamoylbenzenesulfonic acid

C7H7NO4S — CID 18413515

IUPAC4-carbamoylbenzenesulfonic acid
SMILESNC(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H7NO4S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12)
InChIKeyFNMPWSYBWQWZSF-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.03
Rot. Bonds2

About 4-carbamoylbenzenesulfonic acid

4-carbamoylbenzenesulfonic acid (PubChem CID 18413515) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 4-carbamoylbenzenesulfonic acid.

Molecular Properties

Compound Name4-carbamoylbenzenesulfonic acid
PubChem CID18413515
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name4-carbamoylbenzenesulfonic acid
SMILESNC(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H7NO4S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12)
InChIKeyFNMPWSYBWQWZSF-UHFFFAOYSA-N
XLogP0.03
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-carbamoylbenzenesulfonic 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

Saccharin
CID 5143
4-(Hydrazinecarbonyl)benzenesulfonamide
CID 318174
4-(Aminosulfonyl)benzamide
CID 80563
Benzamide, N-((4-methylphenyl)sulfonyl)-
CID 81439
2-Methyl-N-tosylbenzamide
CID 972691
3-methyl-N-tosylbenzamide
CID 973097
N-(phenylsulfonyl)benzamide
CID 229604
4-Methyl-N-tosylbenzamide
CID 286201
Benzamide, p-(isopropylsulfonyl)-
CID 210035
2-Sulfanylbenzamide
CID 350657
4-Mercapto-benzamide
CID 22351612
CID 45157476
CID 45157476

Frequently Asked Questions

What is the IUPAC name of 4-carbamoylbenzenesulfonic acid?
The IUPAC name of 4-carbamoylbenzenesulfonic acid (CID 18413515) is 4-carbamoylbenzenesulfonic acid.
What is the SMILES notation for 4-carbamoylbenzenesulfonic acid?
The canonical SMILES for 4-carbamoylbenzenesulfonic acid is NC(=O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-carbamoylbenzenesulfonic acid?
The InChIKey is FNMPWSYBWQWZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12).
What are the key properties of 4-carbamoylbenzenesulfonic acid?
4-carbamoylbenzenesulfonic acid has a molecular weight of 201.20 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoylbenzenesulfonic acid is sourced from PubChem (CID 18413515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).