5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid

C19H30N2O5S — CID 99983180

IUPAC5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
SMILESCC(C)OCCCNc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C19H30N2O5S/c1-14(2)26-12-6-11-20-18-10-9-16(13-17(18)19(22)23)27(24,25)21-15-7-4-3-5-8-15/h9-10,13-15,20-21H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyQOULBHRNWSRSRV-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.22
Rot. Bonds10

About 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid

5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid (PubChem CID 99983180) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid.

Molecular Properties

Compound Name5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
PubChem CID99983180
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
SMILESCC(C)OCCCNc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C19H30N2O5S/c1-14(2)26-12-6-11-20-18-10-9-16(13-17(18)19(22)23)27(24,25)21-15-7-4-3-5-8-15/h9-10,13-15,20-21H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyQOULBHRNWSRSRV-UHFFFAOYSA-N
XLogP3.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(cycloheptylsulfamoyl)-2-(2-methylpropylamino)benzoic acid
CID 99983217
5-(cyclopentylsulfamoyl)-2-(2-hydroxyethylamino)benzoic acid
CID 99982970
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792
5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983262
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109
2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986088
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid?
The IUPAC name of 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid (CID 99983180) is 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid.
What is the SMILES notation for 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid?
The canonical SMILES for 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid is CC(C)OCCCNc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid?
The InChIKey is QOULBHRNWSRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-14(2)26-12-6-11-20-18-10-9-16(13-17(18)19(22)23)27(24,25)21-15-7-4-3-5-8-15/h9-10,13-15,20-21H,3-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid?
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid has a molecular weight of 398.53 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid is sourced from PubChem (CID 99983180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).