4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid

C14H22N2O5S — CID 132651455

IUPAC4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCOCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C14H22N2O5S/c1-9(2)16-22(19,20)13-7-11(14(17)18)5-6-12(13)15-10(3)8-21-4/h5-7,9-10,15-16H,8H2,1-4H3,(H,17,18)
InChIKeyXEEVOKXWZMXKTR-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.52
Rot. Bonds8

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

4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 132651455) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID132651455
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
SMILESCOCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C14H22N2O5S/c1-9(2)16-22(19,20)13-7-11(14(17)18)5-6-12(13)15-10(3)8-21-4/h5-7,9-10,15-16H,8H2,1-4H3,(H,17,18)
InChIKeyXEEVOKXWZMXKTR-UHFFFAOYSA-N
XLogP1.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
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-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid (CID 132651455) is 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid is COCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is XEEVOKXWZMXKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-9(2)16-22(19,20)13-7-11(14(17)18)5-6-12(13)15-10(3)8-21-4/h5-7,9-10,15-16H,8H2,1-4H3,(H,17,18).
What are the key properties of 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid?
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 132651455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).