3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid

C15H24N2O5S — CID 132652547

IUPAC3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)COC
InChIInChI=1S/C15H24N2O5S/c1-4-5-8-16-23(20,21)14-9-12(15(18)19)6-7-13(14)17-11(2)10-22-3/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyJJWUEXURHCCLIP-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.91
Rot. Bonds10

About 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid

3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid (PubChem CID 132652547) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
PubChem CID132652547
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)COC
InChIInChI=1S/C15H24N2O5S/c1-4-5-8-16-23(20,21)14-9-12(15(18)19)6-7-13(14)17-11(2)10-22-3/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyJJWUEXURHCCLIP-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

4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The IUPAC name of 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid (CID 132652547) is 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid is CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)COC.
What is the InChIKey of 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The InChIKey is JJWUEXURHCCLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-4-5-8-16-23(20,21)14-9-12(15(18)19)6-7-13(14)17-11(2)10-22-3/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)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 3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid is sourced from PubChem (CID 132652547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).