3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid

C15H24N2O4S — CID 99977977

IUPAC3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-10(2)9-16-12-7-6-11(14(18)19)8-13(12)22(20,21)17-15(3,4)5/h6-8,10,16-17H,9H2,1-5H3,(H,18,19)
InChIKeyFBYGVAZQZWOZOQ-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.53
Rot. Bonds6

About 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid

3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid (PubChem CID 99977977) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
PubChem CID99977977
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-10(2)9-16-12-7-6-11(14(18)19)8-13(12)22(20,21)17-15(3,4)5/h6-8,10,16-17H,9H2,1-5H3,(H,18,19)
InChIKeyFBYGVAZQZWOZOQ-UHFFFAOYSA-N
XLogP2.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid?
The IUPAC name of 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid (CID 99977977) is 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid?
The canonical SMILES for 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid is CC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid?
The InChIKey is FBYGVAZQZWOZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-10(2)9-16-12-7-6-11(14(18)19)8-13(12)22(20,21)17-15(3,4)5/h6-8,10,16-17H,9H2,1-5H3,(H,18,19).
What are the key properties of 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid?
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid is sourced from PubChem (CID 99977977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).