4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid

C15H24N2O5S — CID 99980659

IUPAC4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C15H24N2O5S/c1-11(2)6-7-17-23(20,21)14-10-12(15(18)19)4-5-13(14)16-8-9-22-3/h4-5,10-11,16-17H,6-9H2,1-3H3,(H,18,19)
InChIKeyMRKYASUFZQLPEF-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.77
Rot. Bonds10

About 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid

4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid (PubChem CID 99980659) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
PubChem CID99980659
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C15H24N2O5S/c1-11(2)6-7-17-23(20,21)14-10-12(15(18)19)4-5-13(14)16-8-9-22-3/h4-5,10-11,16-17H,6-9H2,1-3H3,(H,18,19)
InChIKeyMRKYASUFZQLPEF-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid?
The IUPAC name of 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid (CID 99980659) is 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid is COCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(C)C.
What is the InChIKey of 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid?
The InChIKey is MRKYASUFZQLPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-11(2)6-7-17-23(20,21)14-10-12(15(18)19)4-5-13(14)16-8-9-22-3/h4-5,10-11,16-17H,6-9H2,1-3H3,(H,18,19).
What are the key properties of 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid?
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid has a molecular weight of 344.43 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 99980659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).