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

C14H22N2O6S — CID 132652725

IUPAC3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCOCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO
InChIInChI=1S/C14H22N2O6S/c1-10(9-22-2)16-12-5-4-11(14(18)19)8-13(12)23(20,21)15-6-3-7-17/h4-5,8,10,15-17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyQIGPBSJYBFXYBC-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.49
Rot. Bonds10

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

3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid (PubChem CID 132652725) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
PubChem CID132652725
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCOCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO
InChIInChI=1S/C14H22N2O6S/c1-10(9-22-2)16-12-5-4-11(14(18)19)8-13(12)23(20,21)15-6-3-7-17/h4-5,8,10,15-17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyQIGPBSJYBFXYBC-UHFFFAOYSA-N
XLogP0.49
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
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-[[(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-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The IUPAC name of 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid (CID 132652725) is 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid is COCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO.
What is the InChIKey of 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The InChIKey is QIGPBSJYBFXYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-10(9-22-2)16-12-5-4-11(14(18)19)8-13(12)23(20,21)15-6-3-7-17/h4-5,8,10,15-17H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid has a molecular weight of 346.41 g/mol, XLogP of 0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid is sourced from PubChem (CID 132652725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).