2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid

C11H15NO4S2 — CID 43322728

IUPAC2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
SMILESCCC(C)Sc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-3-7(2)17-10-5-4-8(18(12,15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)(H2,12,15,16)
InChIKeyLZHDUCDNKZLSDW-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.92
Rot. Bonds5

About 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid

2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid (PubChem CID 43322728) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
PubChem CID43322728
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
SMILESCCC(C)Sc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-3-7(2)17-10-5-4-8(18(12,15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)(H2,12,15,16)
InChIKeyLZHDUCDNKZLSDW-UHFFFAOYSA-N
XLogP1.92
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
3-(2-fluoro-4-sulfamoylphenyl)sulfanylbutanoic acid
CID 66115046
2-ethyl-4-sulfamoylbenzoic acid
CID 68595259
5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 66104601
2-[methyl(2-methylbutyl)amino]-5-sulfamoylbenzoic acid
CID 43296175
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid (CID 43322728) is 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid is CCC(C)Sc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid?
The InChIKey is LZHDUCDNKZLSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-3-7(2)17-10-5-4-8(18(12,15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)(H2,12,15,16).
What are the key properties of 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid?
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 43322728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).