4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid

C14H20N2O4S — CID 102930997

IUPAC4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-7-16(9-10-3-4-10)21(19,20)13-8-11(15)5-6-12(13)14(17)18/h5-6,8,10H,2-4,7,9,15H2,1H3,(H,17,18)
InChIKeyCBWOUBAGCUTPSQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.78
Rot. Bonds7

About 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid

4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid (PubChem CID 102930997) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid
PubChem CID102930997
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-7-16(9-10-3-4-10)21(19,20)13-8-11(15)5-6-12(13)14(17)18/h5-6,8,10H,2-4,7,9,15H2,1H3,(H,17,18)
InChIKeyCBWOUBAGCUTPSQ-UHFFFAOYSA-N
XLogP1.78
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 102931046
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62159096
4-amino-2-cyano-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 43587527
4-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62158913
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952
4-amino-2-[ethyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 102931496
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
CID 102931373
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 102931122
2,4-dibromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 60531054
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
2-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 6734789

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid (CID 102930997) is 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid is CCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid?
The InChIKey is CBWOUBAGCUTPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-7-16(9-10-3-4-10)21(19,20)13-8-11(15)5-6-12(13)14(17)18/h5-6,8,10H,2-4,7,9,15H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid?
4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102930997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).