3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid

C14H20N2O5S — CID 99981112

IUPAC3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid
SMILESC=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)COC
InChIInChI=1S/C14H20N2O5S/c1-4-7-15-12-6-5-11(14(17)18)8-13(12)22(19,20)16-10(2)9-21-3/h4-6,8,10,15-16H,1,7,9H2,2-3H3,(H,17,18)/t10-/m1/s1
InChIKeyGMVHAOJINODKAG-SNVBAGLBSA-N
MW328.39 g/mol
LogP1.30
Rot. Bonds9

About 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid

3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid (PubChem CID 99981112) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid
PubChem CID99981112
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid
SMILESC=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)COC
InChIInChI=1S/C14H20N2O5S/c1-4-7-15-12-6-5-11(14(17)18)8-13(12)22(19,20)16-10(2)9-21-3/h4-6,8,10,15-16H,1,7,9H2,2-3H3,(H,17,18)/t10-/m1/s1
InChIKeyGMVHAOJINODKAG-SNVBAGLBSA-N
XLogP1.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic 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

4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
4-(cyclopentylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981122
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid?
The IUPAC name of 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid (CID 99981112) is 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid.
What is the SMILES notation for 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid?
The canonical SMILES for 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid is C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)COC.
What is the InChIKey of 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid?
The InChIKey is GMVHAOJINODKAG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-7-15-12-6-5-11(14(17)18)8-13(12)22(19,20)16-10(2)9-21-3/h4-6,8,10,15-16H,1,7,9H2,2-3H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid?
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(prop-2-enylamino)benzoic acid is sourced from PubChem (CID 99981112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).