4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid

C16H24N2O4S — CID 99978274

IUPAC4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
SMILESCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C16H24N2O4S/c1-3-11(2)17-14-9-8-12(16(19)20)10-15(14)23(21,22)18-13-6-4-5-7-13/h8-11,13,17-18H,3-7H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyVJNRGBZEODYEJR-NSHDSACASA-N
MW340.45 g/mol
LogP2.82
Rot. Bonds7

About 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid

4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid (PubChem CID 99978274) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
PubChem CID99978274
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
SMILESCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C16H24N2O4S/c1-3-11(2)17-14-9-8-12(16(19)20)10-15(14)23(21,22)18-13-6-4-5-7-13/h8-11,13,17-18H,3-7H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyVJNRGBZEODYEJR-NSHDSACASA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid
CID 99977841
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
4-(cyclopentylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977473
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
CID 99978450

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid?
The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid (CID 99978274) is 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid is CC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCC1.
What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid?
The InChIKey is VJNRGBZEODYEJR-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-3-11(2)17-14-9-8-12(16(19)20)10-15(14)23(21,22)18-13-6-4-5-7-13/h8-11,13,17-18H,3-7H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid?
4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid has a molecular weight of 340.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid is sourced from PubChem (CID 99978274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).