4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid

C15H24N2O4S — CID 99977684

IUPAC4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C15H24N2O4S/c1-4-5-8-16-13-7-6-12(15(18)19)9-14(13)22(20,21)17-10-11(2)3/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyHCRYMPYRWJYUGM-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.53
Rot. Bonds9

About 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid

4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid (PubChem CID 99977684) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
PubChem CID99977684
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C15H24N2O4S/c1-4-5-8-16-13-7-6-12(15(18)19)9-14(13)22(20,21)17-10-11(2)3/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyHCRYMPYRWJYUGM-UHFFFAOYSA-N
XLogP2.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(ethylsulfamoyl)-4-(2-hydroxyethylamino)benzoic acid
CID 99977266
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
3-(oxolan-2-ylmethylsulfamoyl)-4-(pentylamino)benzoic acid
CID 133255526

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid?
The IUPAC name of 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid (CID 99977684) is 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid is CCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid?
The InChIKey is HCRYMPYRWJYUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-5-8-16-13-7-6-12(15(18)19)9-14(13)22(20,21)17-10-11(2)3/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid?
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99977684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).