N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide

C13H17N3O3S2 — CID 97416987

IUPACN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCSc1ccc([C@@H](O)CNS(=O)(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3O3S2/c1-16-9-12(7-14-16)21(18,19)15-8-13(17)10-3-5-11(20-2)6-4-10/h3-7,9,13,15,17H,8H2,1-2H3/t13-/m0/s1
InChIKeyNVCQIYWFTFXCNJ-ZDUSSCGKSA-N
MW327.43 g/mol
LogP1.15
Rot. Bonds6

About N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide

N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 97416987) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID97416987
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCSc1ccc([C@@H](O)CNS(=O)(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3O3S2/c1-16-9-12(7-14-16)21(18,19)15-8-13(17)10-3-5-11(20-2)6-4-10/h3-7,9,13,15,17H,8H2,1-2H3/t13-/m0/s1
InChIKeyNVCQIYWFTFXCNJ-ZDUSSCGKSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylethyl)-1-methylpyrazole-4-sulfonamide
CID 113351389
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 90581913
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90581968
N-(2-chloropropyl)-1-methylpyrazole-4-sulfonamide
CID 65033783
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-4-sulfonamide
CID 63298486
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 90581986
2-fluoro-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 97416938
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 99711424
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 94081615
N-[2-hydroxy-2-(5-thiophen-3-ylthiophen-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 131702049
N-(2-amino-2-cyclopropylethyl)-1-methylpyrazole-4-sulfonamide
CID 63765093

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide (CID 97416987) is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide is CSc1ccc([C@@H](O)CNS(=O)(=O)c2cnn(C)c2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is NVCQIYWFTFXCNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-16-9-12(7-14-16)21(18,19)15-8-13(17)10-3-5-11(20-2)6-4-10/h3-7,9,13,15,17H,8H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide?
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 327.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 97416987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).