2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C10H17N3O4S2 — CID 43078991

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C10H17N3O4S2/c1-6-9(7(2)12-11-6)19(16,17)13-8(10(14)15)4-5-18-3/h8,13H,4-5H2,1-3H3,(H,11,12)(H,14,15)
InChIKeyPRGMQUDHTGRRKG-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.51
Rot. Bonds7

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43078991) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43078991
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C10H17N3O4S2/c1-6-9(7(2)12-11-6)19(16,17)13-8(10(14)15)4-5-18-3/h8,13H,4-5H2,1-3H3,(H,11,12)(H,14,15)
InChIKeyPRGMQUDHTGRRKG-UHFFFAOYSA-N
XLogP0.51
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]pentanoic acid
CID 104935418
(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]pentanedioic acid
CID 61145220
(2R)-2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 93263803
2-cyclopropyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]acetic acid
CID 55108733
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906609
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126440936
3,5-dimethyl-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-1H-pyrazole-4-sulfonamide
CID 110285637
N-[4-(dimethylamino)butan-2-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 54968744
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43078991) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PRGMQUDHTGRRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c1-6-9(7(2)12-11-6)19(16,17)13-8(10(14)15)4-5-18-3/h8,13H,4-5H2,1-3H3,(H,11,12)(H,14,15).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 307.40 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43078991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).