3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid

C17H26N2O4S — CID 99977589

IUPAC3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
SMILESCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C17H26N2O4S/c1-2-3-11-18-24(22,23)16-12-13(17(20)21)9-10-15(16)19-14-7-5-4-6-8-14/h9-10,12,14,18-19H,2-8,11H2,1H3,(H,20,21)
InChIKeyDIQDWMHFPCVUIB-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.21
Rot. Bonds8

About 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid

3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid (PubChem CID 99977589) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid.

Molecular Properties

Compound Name3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
PubChem CID99977589
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid
SMILESCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C17H26N2O4S/c1-2-3-11-18-24(22,23)16-12-13(17(20)21)9-10-15(16)19-14-7-5-4-6-8-14/h9-10,12,14,18-19H,2-8,11H2,1H3,(H,20,21)
InChIKeyDIQDWMHFPCVUIB-UHFFFAOYSA-N
XLogP3.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979327
3-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclohexylamino)benzoic acid
CID 99977841
4-(cyclopentylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977473
3-(benzylsulfamoyl)-4-(cyclopentylamino)benzoic acid
CID 99978998
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-(cyclopentylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981122
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-(pentylamino)benzoic acid
CID 99979972

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid?
The IUPAC name of 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid (CID 99977589) is 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid.
What is the SMILES notation for 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid?
The canonical SMILES for 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid is CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCCC1.
What is the InChIKey of 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid?
The InChIKey is DIQDWMHFPCVUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-2-3-11-18-24(22,23)16-12-13(17(20)21)9-10-15(16)19-14-7-5-4-6-8-14/h9-10,12,14,18-19H,2-8,11H2,1H3,(H,20,21).
What are the key properties of 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid?
3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid has a molecular weight of 354.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfamoyl)-4-(cyclohexylamino)benzoic acid is sourced from PubChem (CID 99977589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).