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

C15H24N2O5S — CID 132652548

IUPAC3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCOCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C15H24N2O5S/c1-10(9-22-5)16-12-7-6-11(14(18)19)8-13(12)23(20,21)17-15(2,3)4/h6-8,10,16-17H,9H2,1-5H3,(H,18,19)
InChIKeyYSZRRYQEDDZOLU-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.91
Rot. Bonds7

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

3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid (PubChem CID 132652548) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
PubChem CID132652548
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
SMILESCOCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C15H24N2O5S/c1-10(9-22-5)16-12-7-6-11(14(18)19)8-13(12)23(20,21)17-15(2,3)4/h6-8,10,16-17H,9H2,1-5H3,(H,18,19)
InChIKeyYSZRRYQEDDZOLU-UHFFFAOYSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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

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Related Compounds

4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
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-(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-sulfamoylbenzoic acid
CID 132649855
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
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)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The IUPAC name of 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid (CID 132652548) is 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid is COCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
The InChIKey is YSZRRYQEDDZOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-10(9-22-5)16-12-7-6-11(14(18)19)8-13(12)23(20,21)17-15(2,3)4/h6-8,10,16-17H,9H2,1-5H3,(H,18,19).
What are the key properties of 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid?
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid has a molecular weight of 344.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid is sourced from PubChem (CID 132652548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).