2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid

C16H26N2O4S — CID 132652397

IUPAC2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
SMILESCCCC(C)NS(=O)(=O)c1ccc(NC(C)CC)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O4S/c1-5-7-12(4)18-23(21,22)13-8-9-15(17-11(3)6-2)14(10-13)16(19)20/h8-12,17-18H,5-7H2,1-4H3,(H,19,20)
InChIKeyPBEIBZYRPCPNIQ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.06
Rot. Bonds9

About 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid

2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid (PubChem CID 132652397) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
PubChem CID132652397
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
SMILESCCCC(C)NS(=O)(=O)c1ccc(NC(C)CC)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O4S/c1-5-7-12(4)18-23(21,22)13-8-9-15(17-11(3)6-2)14(10-13)16(19)20/h8-12,17-18H,5-7H2,1-4H3,(H,19,20)
InChIKeyPBEIBZYRPCPNIQ-UHFFFAOYSA-N
XLogP3.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
5-(benzylsulfamoyl)-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99984343
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
CID 99984205

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid (CID 132652397) is 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid is CCCC(C)NS(=O)(=O)c1ccc(NC(C)CC)c(C(=O)O)c1.
What is the InChIKey of 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid?
The InChIKey is PBEIBZYRPCPNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-7-12(4)18-23(21,22)13-8-9-15(17-11(3)6-2)14(10-13)16(19)20/h8-12,17-18H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid?
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid has a molecular weight of 342.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 132652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).