4-[butylsulfonyl(methyl)amino]benzoic acid

C12H17NO4S — CID 104698261

IUPAC4-[butylsulfonyl(methyl)amino]benzoic acid
SMILESCCCCS(=O)(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-4-9-18(16,17)13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyKELVODPUCBUTIJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.95
Rot. Bonds6

About 4-[butylsulfonyl(methyl)amino]benzoic acid

4-[butylsulfonyl(methyl)amino]benzoic acid (PubChem CID 104698261) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[butylsulfonyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butylsulfonyl(methyl)amino]benzoic acid
PubChem CID104698261
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[butylsulfonyl(methyl)amino]benzoic acid
SMILESCCCCS(=O)(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-4-9-18(16,17)13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyKELVODPUCBUTIJ-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[butylsulfonyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979355
4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549
4-[propyl(propylsulfonyl)amino]benzoic acid
CID 54347808
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
CID 71188100
CID 71188100
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
4-[2-ethylhexanoyl(methyl)amino]benzoic acid
CID 104698018
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid
CID 104698285
N-[4-(dimethylamino)phenyl]-N-methylethanesulfonamide
CID 86816575
4-[cyclopropylsulfonyl(methyl)amino]benzoic acid
CID 104698286
N-benzyl-4-[ethylsulfonyl(methyl)amino]-N-methylbenzamide
CID 8991375

Frequently Asked Questions

What is the IUPAC name of 4-[butylsulfonyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[butylsulfonyl(methyl)amino]benzoic acid (CID 104698261) is 4-[butylsulfonyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[butylsulfonyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[butylsulfonyl(methyl)amino]benzoic acid is CCCCS(=O)(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[butylsulfonyl(methyl)amino]benzoic acid?
The InChIKey is KELVODPUCBUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-4-9-18(16,17)13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-[butylsulfonyl(methyl)amino]benzoic acid?
4-[butylsulfonyl(methyl)amino]benzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butylsulfonyl(methyl)amino]benzoic acid is sourced from PubChem (CID 104698261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).