(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid

C15H19N3O4S — CID 129398690

IUPAC(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
SMILESCC[C@H](Cc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1)C(=O)O
InChIInChI=1S/C15H19N3O4S/c1-3-12(15(19)20)8-11-4-6-13(7-5-11)17-23(21,22)14-9-16-18(2)10-14/h4-7,9-10,12,17H,3,8H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyWSXMVQFTMUMLEF-GFCCVEGCSA-N
MW337.40 g/mol
LogP1.87
Rot. Bonds7

About (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid

(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid (PubChem CID 129398690) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
PubChem CID129398690
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
SMILESCC[C@H](Cc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1)C(=O)O
InChIInChI=1S/C15H19N3O4S/c1-3-12(15(19)20)8-11-4-6-13(7-5-11)17-23(21,22)14-9-16-18(2)10-14/h4-7,9-10,12,17H,3,8H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyWSXMVQFTMUMLEF-GFCCVEGCSA-N
XLogP1.87
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(3-methyltriazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid
CID 136549765
N-cyclopropyl-2-[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]acetamide
CID 71806623
1-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-4-sulfonamide
CID 71806482
4-[3-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]butanoic acid
CID 167978269
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 43361422
2-[4-[(1-methylpyrazol-4-yl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43535059
N-[5-(aminomethyl)-2-pyridinyl]-1-methylpyrazole-4-sulfonamide
CID 62353719
N-[(2R)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864281
N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864282
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
CID 113226185
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-methylpyrazol-4-yl)acetamide
CID 32604191
2-[3-[(1-methylpyrazol-4-yl)sulfonylamino]phenoxy]acetic acid
CID 61058726

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
The IUPAC name of (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid (CID 129398690) is (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
The canonical SMILES for (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid is CC[C@H](Cc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
The InChIKey is WSXMVQFTMUMLEF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-3-12(15(19)20)8-11-4-6-13(7-5-11)17-23(21,22)14-9-16-18(2)10-14/h4-7,9-10,12,17H,3,8H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid?
(2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 129398690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).