3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid

C15H22N2O5S — CID 99978240

IUPAC3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C15H22N2O5S/c1-2-22-9-3-8-16-13-7-4-11(15(18)19)10-14(13)23(20,21)17-12-5-6-12/h4,7,10,12,16-17H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyNXXRAWFQHFKYNO-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.66
Rot. Bonds10

About 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid

3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid (PubChem CID 99978240) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid.

Molecular Properties

Compound Name3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
PubChem CID99978240
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C15H22N2O5S/c1-2-22-9-3-8-16-13-7-4-11(15(18)19)10-14(13)23(20,21)17-12-5-6-12/h4,7,10,12,16-17H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyNXXRAWFQHFKYNO-UHFFFAOYSA-N
XLogP1.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.66
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

4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132662760
3-(cyclohexylsulfamoyl)-4-(ethylamino)benzoic acid
CID 99988461
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
3-(cycloheptylsulfamoyl)-4-(2-phenylethylamino)benzoic acid
CID 99978450
4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
CID 99980069
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid?
The IUPAC name of 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid (CID 99978240) is 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid.
What is the SMILES notation for 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid?
The canonical SMILES for 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid is CCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid?
The InChIKey is NXXRAWFQHFKYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-2-22-9-3-8-16-13-7-4-11(15(18)19)10-14(13)23(20,21)17-12-5-6-12/h4,7,10,12,16-17H,2-3,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid?
3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid is sourced from PubChem (CID 99978240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).