4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid

C15H24N2O4S — CID 99977552

IUPAC4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C15H24N2O4S/c1-5-6-11(4)16-13-8-7-12(15(18)19)9-14(13)22(20,21)17-10(2)3/h7-11,16-17H,5-6H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyXUQPDLJCZHAJAM-NSHDSACASA-N
MW328.43 g/mol
LogP2.67
Rot. Bonds8

About 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid

4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 99977552) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID99977552
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C15H24N2O4S/c1-5-6-11(4)16-13-8-7-12(15(18)19)9-14(13)22(20,21)17-10(2)3/h7-11,16-17H,5-6H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyXUQPDLJCZHAJAM-NSHDSACASA-N
XLogP2.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid (CID 99977552) is 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid is CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is XUQPDLJCZHAJAM-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-5-6-11(4)16-13-8-7-12(15(18)19)9-14(13)22(20,21)17-10(2)3/h7-11,16-17H,5-6H2,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid?
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 99977552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).