3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid

C17H26N2O4S — CID 99977841

IUPAC3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C17H26N2O4S/c1-3-12(2)19-24(22,23)16-11-13(17(20)21)9-10-15(16)18-14-7-5-4-6-8-14/h9-12,14,18-19H,3-8H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyYBNLDMISLXYBEJ-LBPRGKRZSA-N
MW354.47 g/mol
LogP3.21
Rot. Bonds7

About 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid

3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid (PubChem CID 99977841) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid
PubChem CID99977841
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C17H26N2O4S/c1-3-12(2)19-24(22,23)16-11-13(17(20)21)9-10-15(16)18-14-7-5-4-6-8-14/h9-12,14,18-19H,3-8H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyYBNLDMISLXYBEJ-LBPRGKRZSA-N
XLogP3.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopentylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977473
4-(cyclopentylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981122
3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
CID 99977589
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(cyclohexylamino)benzoic acid
CID 99982225
4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
3-(benzylsulfamoyl)-4-(cyclopentylamino)benzoic acid
CID 99978998
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid?
The IUPAC name of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid (CID 99977841) is 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid?
The canonical SMILES for 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid is CC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCCC1.
What is the InChIKey of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid?
The InChIKey is YBNLDMISLXYBEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-3-12(2)19-24(22,23)16-11-13(17(20)21)9-10-15(16)18-14-7-5-4-6-8-14/h9-12,14,18-19H,3-8H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid?
3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid has a molecular weight of 354.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid is sourced from PubChem (CID 99977841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).