3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid

C14H17N3O4S — CID 146121415

IUPAC3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1cnn(C)c1
InChIInChI=1S/C14H17N3O4S/c1-9-6-11(14(18)19)4-5-13(9)22(20,21)16-10(2)12-7-15-17(3)8-12/h4-8,10,16H,1-3H3,(H,18,19)
InChIKeyRFCBUVYDKBEJHH-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.47
Rot. Bonds5

About 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid

3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid (PubChem CID 146121415) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid
PubChem CID146121415
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1cnn(C)c1
InChIInChI=1S/C14H17N3O4S/c1-9-6-11(14(18)19)4-5-13(9)22(20,21)16-10(2)12-7-15-17(3)8-12/h4-8,10,16H,1-3H3,(H,18,19)
InChIKeyRFCBUVYDKBEJHH-UHFFFAOYSA-N
XLogP1.47
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 45147167
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 97207164
methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
CID 49454216
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 35276912
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 166277621
4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid
CID 129466846
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
3,4-dichloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35761538
4-[1-[(4-fluoro-2-methylphenyl)sulfonylamino]ethyl]-N-hydroxybenzamide
CID 58417630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid (CID 146121415) is 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1cnn(C)c1.
What is the InChIKey of 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is RFCBUVYDKBEJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-6-11(14(18)19)4-5-13(9)22(20,21)16-10(2)12-7-15-17(3)8-12/h4-8,10,16H,1-3H3,(H,18,19).
What are the key properties of 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid?
3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 323.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 146121415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).