(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid

C8H11N3O6S — CID 113226185

IUPAC(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cn1
InChIInChI=1S/C8H11N3O6S/c1-11-4-5(3-9-11)18(16,17)10-6(8(14)15)2-7(12)13/h3-4,6,10H,2H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyNNLWJMXKGIXNII-LURJTMIESA-N
MW277.26 g/mol
LogP-1.37
Rot. Bonds6

About (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid

(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid (PubChem CID 113226185) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
PubChem CID113226185
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
SMILESCn1cc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cn1
InChIInChI=1S/C8H11N3O6S/c1-11-4-5(3-9-11)18(16,17)10-6(8(14)15)2-7(12)13/h3-4,6,10H,2H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyNNLWJMXKGIXNII-LURJTMIESA-N
XLogP-1.37
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 43172812
(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 104935052
(2S)-4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 61154150
(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid
CID 119359838
2-[methyl-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoyl]amino]acetic acid
CID 119346265
2-[[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]amino]propanoic acid
CID 119348503
4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43361171
N,N-dimethyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]propanamide
CID 47034944
5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 62033979
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
N'-hydroxy-3-[(1-methylpyrazol-4-yl)sulfonylamino]butanimidamide
CID 55033286
2-[(4-aminophenyl)sulfonylamino]butanedioic acid
CID 71945726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid (CID 113226185) is (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid is Cn1cc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cn1.
What is the InChIKey of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid?
The InChIKey is NNLWJMXKGIXNII-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-11-4-5(3-9-11)18(16,17)10-6(8(14)15)2-7(12)13/h3-4,6,10H,2H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid?
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid has a molecular weight of 277.26 g/mol, XLogP of -1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 113226185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).