2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid

C15H24N2O5S — CID 99981822

IUPAC2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C15H24N2O5S/c1-4-22-9-5-8-16-14-7-6-12(10-13(14)15(18)19)23(20,21)17-11(2)3/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyKLXKNMPSAKWEKR-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.91
Rot. Bonds10

About 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid

2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 99981822) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID99981822
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C15H24N2O5S/c1-4-22-9-5-8-16-14-7-6-12(10-13(14)15(18)19)23(20,21)17-11(2)3/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyKLXKNMPSAKWEKR-UHFFFAOYSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.91
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

2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid
CID 99982757
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99986909
5-(dimethylsulfamoyl)-2-(2-ethoxyethylamino)benzoic acid
CID 60964537
2-(ethylamino)-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99988329
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid (CID 99981822) is 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid is CCOCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is KLXKNMPSAKWEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-4-22-9-5-8-16-14-7-6-12(10-13(14)15(18)19)23(20,21)17-11(2)3/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 344.43 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 99981822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).