4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid

C13H19NO5S — CID 136549173

IUPAC4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
SMILESCOC(CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C13H19NO5S/c1-9(2)12(19-3)8-20(17,18)14-11-6-4-10(5-7-11)13(15)16/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyAFZWOBZQOVQVGN-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.80
Rot. Bonds7

About 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid

4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid (PubChem CID 136549173) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
PubChem CID136549173
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
SMILESCOC(CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C13H19NO5S/c1-9(2)12(19-3)8-20(17,18)14-11-6-4-10(5-7-11)13(15)16/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyAFZWOBZQOVQVGN-UHFFFAOYSA-N
XLogP1.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
CID 42220628
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
5-fluoro-2-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
CID 154743988
5-[(2-methoxy-3-methylbutyl)sulfonylamino]pyridine-2-sulfonamide
CID 126833413
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
N-[4-[[(2S)-2-methoxypropyl]sulfonylamino]phenyl]-2-methylpropanamide
CID 124875226
2-chloro-5-(2-methoxypropylsulfonylamino)benzoic acid
CID 136537758
propyl 4-(2-methylpropylsulfonylamino)benzoate
CID 62999829
4-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
CID 114461975
4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid
CID 55542289
N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide
CID 63834820
4-(dimethylsulfamoylamino)benzoic acid
CID 653734

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid (CID 136549173) is 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid is COC(CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid?
The InChIKey is AFZWOBZQOVQVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)12(19-3)8-20(17,18)14-11-6-4-10(5-7-11)13(15)16/h4-7,9,12,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid?
4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 136549173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).