N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide

C26H33FN4O2S — CID 46179114

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(F)c(CN4CCCC4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C26H33FN4O2S/c1-18(2)15-25-26(19(3)30(4)28-25)29-34(32,33)23-10-7-20(8-11-23)21-9-12-24(27)22(16-21)17-31-13-5-6-14-31/h7-12,16,18,29H,5-6,13-15,17H2,1-4H3
InChIKeyFGWVXNIUFGLPRT-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.13
Rot. Bonds8

About N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 46179114) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID46179114
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(F)c(CN4CCCC4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C26H33FN4O2S/c1-18(2)15-25-26(19(3)30(4)28-25)29-34(32,33)23-10-7-20(8-11-23)21-9-12-24(27)22(16-21)17-31-13-5-6-14-31/h7-12,16,18,29H,5-6,13-15,17H2,1-4H3
InChIKeyFGWVXNIUFGLPRT-UHFFFAOYSA-N
XLogP5.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
4-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 895190
4-tert-butyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 118512807

Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide (CID 46179114) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3ccc(F)c(CN4CCCC4)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is FGWVXNIUFGLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-18(2)15-25-26(19(3)30(4)28-25)29-34(32,33)23-10-7-20(8-11-23)21-9-12-24(27)22(16-21)17-31-13-5-6-14-31/h7-12,16,18,29H,5-6,13-15,17H2,1-4H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 484.64 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46179114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).