5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid

C18H22N2O4S — CID 99984205

IUPAC5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
SMILESCC[C@@H](C)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-3-13(2)20-17-10-9-15(11-16(17)18(21)22)25(23,24)19-12-14-7-5-4-6-8-14/h4-11,13,19-20H,3,12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyFDYPRNVBTXAJRE-CYBMUJFWSA-N
MW362.45 g/mol
LogP3.07
Rot. Bonds8

About 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid

5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid (PubChem CID 99984205) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
PubChem CID99984205
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
SMILESCC[C@@H](C)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-3-13(2)20-17-10-9-15(11-16(17)18(21)22)25(23,24)19-12-14-7-5-4-6-8-14/h4-11,13,19-20H,3,12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyFDYPRNVBTXAJRE-CYBMUJFWSA-N
XLogP3.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfamoyl)-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99984343
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789
2-(1-methoxypropan-2-ylamino)-5-(2-phenylethylsulfamoyl)benzoic acid
CID 132659590
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984785
5-(benzylsulfamoyl)-2-(cyclohexylamino)benzoic acid
CID 99984246
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid?
The IUPAC name of 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid (CID 99984205) is 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid.
What is the SMILES notation for 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid?
The canonical SMILES for 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid is CC[C@@H](C)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid?
The InChIKey is FDYPRNVBTXAJRE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-13(2)20-17-10-9-15(11-16(17)18(21)22)25(23,24)19-12-14-7-5-4-6-8-14/h4-11,13,19-20H,3,12H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid?
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid is sourced from PubChem (CID 99984205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).