3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid

C16H18N2O4S — CID 99980018

IUPAC3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-11(2)17-14-9-8-12(16(19)20)10-15(14)23(21,22)18-13-6-4-3-5-7-13/h3-11,17-18H,1-2H3,(H,19,20)
InChIKeyZJQFXHWVYKVOCA-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.01
Rot. Bonds6

About 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid

3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid (PubChem CID 99980018) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
PubChem CID99980018
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-11(2)17-14-9-8-12(16(19)20)10-15(14)23(21,22)18-13-6-4-3-5-7-13/h3-11,17-18H,1-2H3,(H,19,20)
InChIKeyZJQFXHWVYKVOCA-UHFFFAOYSA-N
XLogP3.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
4-(3-methoxypropylamino)-3-(phenylsulfamoyl)benzoic acid
CID 99980069
3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99979635
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-methyl-3-(phenylsulfamoyl)-N-propan-2-ylbenzamide
CID 961836
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
The IUPAC name of 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid (CID 99980018) is 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid is CC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
The InChIKey is ZJQFXHWVYKVOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11(2)17-14-9-8-12(16(19)20)10-15(14)23(21,22)18-13-6-4-3-5-7-13/h3-11,17-18H,1-2H3,(H,19,20).
What are the key properties of 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid?
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid has a molecular weight of 334.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 99980018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).