N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide

C24H30FN3O2S — CID 44822157

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(CC(C)C)cc2)c(C)n1
InChIInChI=1S/C24H30FN3O2S/c1-5-27-16-22(19(4)26-27)17-28(15-21-6-10-23(25)11-7-21)31(29,30)24-12-8-20(9-13-24)14-18(2)3/h6-13,16,18H,5,14-15,17H2,1-4H3
InChIKeyZBYPCEQPENXGHU-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.94
Rot. Bonds9

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 44822157) has the molecular formula C24H30FN3O2S and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID44822157
Molecular FormulaC24H30FN3O2S
Molecular Weight443.59 g/mol
Exact Mass443.20
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(CC(C)C)cc2)c(C)n1
InChIInChI=1S/C24H30FN3O2S/c1-5-27-16-22(19(4)26-27)17-28(15-21-6-10-23(25)11-7-21)31(29,30)24-12-8-20(9-13-24)14-18(2)3/h6-13,16,18H,5,14-15,17H2,1-4H3
InChIKeyZBYPCEQPENXGHU-UHFFFAOYSA-N
XLogP4.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(Pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 127025293
(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(piperidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11562491
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
CID 11706478
1-ethyl-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 1510184
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]aniline
CID 11495854
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11541310
(4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11577390
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide (CID 44822157) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide is CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(CC(C)C)cc2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZBYPCEQPENXGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2S/c1-5-27-16-22(19(4)26-27)17-28(15-21-6-10-23(25)11-7-21)31(29,30)24-12-8-20(9-13-24)14-18(2)3/h6-13,16,18H,5,14-15,17H2,1-4H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 44822157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).