2-(prop-2-enylamino)-5-sulfamoylbenzoic acid

C10H12N2O4S — CID 43088442

IUPAC2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
SMILESC=CCNc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H12N2O4S/c1-2-5-12-9-4-3-7(17(11,15)16)6-8(9)10(13)14/h2-4,6,12H,1,5H2,(H,13,14)(H2,11,15,16)
InChIKeyLUGHDBZLMCLYDV-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.63
Rot. Bonds5

About 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid

2-(prop-2-enylamino)-5-sulfamoylbenzoic acid (PubChem CID 43088442) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
PubChem CID43088442
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
SMILESC=CCNc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H12N2O4S/c1-2-5-12-9-4-3-7(17(11,15)16)6-8(9)10(13)14/h2-4,6,12H,1,5H2,(H,13,14)(H2,11,15,16)
InChIKeyLUGHDBZLMCLYDV-UHFFFAOYSA-N
XLogP0.63
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
2-[(2-methylcyclopropyl)methylamino]-5-sulfamoylbenzoic acid
CID 113463888
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(1,2-oxazol-3-ylmethylamino)-5-sulfamoylbenzoic acid
CID 81178457
2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid
CID 114756979
5-sulfamoyl-2-(2-thiophen-2-ylethylamino)benzoic acid
CID 43322707
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid (CID 43088442) is 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid is C=CCNc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid?
The InChIKey is LUGHDBZLMCLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-2-5-12-9-4-3-7(17(11,15)16)6-8(9)10(13)14/h2-4,6,12H,1,5H2,(H,13,14)(H2,11,15,16).
What are the key properties of 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid?
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid has a molecular weight of 256.28 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 43088442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).