2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid

C14H22N2O4S — CID 99981585

IUPAC2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
SMILESCCCNS(=O)(=O)c1ccc(N[C@@H](C)CC)c(C(=O)O)c1
InChIInChI=1S/C14H22N2O4S/c1-4-8-15-21(19,20)11-6-7-13(16-10(3)5-2)12(9-11)14(17)18/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyANBSKMWQDQZJTO-JTQLQIEISA-N
MW314.41 g/mol
LogP2.28
Rot. Bonds8

About 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid

2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid (PubChem CID 99981585) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
PubChem CID99981585
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
SMILESCCCNS(=O)(=O)c1ccc(N[C@@H](C)CC)c(C(=O)O)c1
InChIInChI=1S/C14H22N2O4S/c1-4-8-15-21(19,20)11-6-7-13(16-10(3)5-2)12(9-11)14(17)18/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyANBSKMWQDQZJTO-JTQLQIEISA-N
XLogP2.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
CID 99984205
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
CID 99986315
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
5-(benzylsulfamoyl)-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99984343
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387
2-(cyclopentylamino)-5-(propylsulfamoyl)benzoic acid
CID 99981604
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid (CID 99981585) is 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid is CCCNS(=O)(=O)c1ccc(N[C@@H](C)CC)c(C(=O)O)c1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid?
The InChIKey is ANBSKMWQDQZJTO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-8-15-21(19,20)11-6-7-13(16-10(3)5-2)12(9-11)14(17)18/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid?
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid is sourced from PubChem (CID 99981585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).