(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C9H14ClN3O4S2 — CID 106139080

IUPAC(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)O
InChIInChI=1S/C9H14ClN3O4S2/c1-13-8(6(10)5-11-13)19(16,17)12-7(9(14)15)3-4-18-2/h5,7,12H,3-4H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyPTHCRXJYOHLMFJ-SSDOTTSWSA-N
MW327.82 g/mol
LogP0.56
Rot. Bonds7

About (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 106139080) has the molecular formula C9H14ClN3O4S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID106139080
Molecular FormulaC9H14ClN3O4S2
Molecular Weight327.82 g/mol
Exact Mass327.01
IUPAC Name(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)O
InChIInChI=1S/C9H14ClN3O4S2/c1-13-8(6(10)5-11-13)19(16,17)12-7(9(14)15)3-4-18-2/h5,7,12H,3-4H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyPTHCRXJYOHLMFJ-SSDOTTSWSA-N
XLogP0.56
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106314161
2-[(1-Methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43361263
2-[(1-Methylpyrazol-4-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
CID 43361440
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 61144954
2-[(2-Methylpyrazol-3-yl)sulfonylamino]-4-methylsulfonylbutanoic acid
CID 104709514
(2S)-2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104709568
(2R)-2-[(2-methylpyrazol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906623
(2R)-2-[(1-methylpyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906654
6-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoic acid
CID 106139003
2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106139007
2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 106139008
2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]pentanedioic acid
CID 106139010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 106139080) is (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)O.
What is the InChIKey of (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PTHCRXJYOHLMFJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14ClN3O4S2/c1-13-8(6(10)5-11-13)19(16,17)12-7(9(14)15)3-4-18-2/h5,7,12H,3-4H2,1-2H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 327.82 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106139080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).