N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide

C23H28N4O2S — CID 56836167

IUPACN-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCN1CCC(Cc2ccccc2)(c2cccc(CNS(=O)(=O)c3cnn(C)c3)c2)C1
InChIInChI=1S/C23H28N4O2S/c1-26-12-11-23(18-26,14-19-7-4-3-5-8-19)21-10-6-9-20(13-21)15-25-30(28,29)22-16-24-27(2)17-22/h3-10,13,16-17,25H,11-12,14-15,18H2,1-2H3
InChIKeyMXWWAZZLJCLTPJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.71
Rot. Bonds7

About N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide

N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836167) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836167
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCN1CCC(Cc2ccccc2)(c2cccc(CNS(=O)(=O)c3cnn(C)c3)c2)C1
InChIInChI=1S/C23H28N4O2S/c1-26-12-11-23(18-26,14-19-7-4-3-5-8-19)21-10-6-9-20(13-21)15-25-30(28,29)22-16-24-27(2)17-22/h3-10,13,16-17,25H,11-12,14-15,18H2,1-2H3
InChIKeyMXWWAZZLJCLTPJ-UHFFFAOYSA-N
XLogP2.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide (CID 56836167) is N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide is CN1CCC(Cc2ccccc2)(c2cccc(CNS(=O)(=O)c3cnn(C)c3)c2)C1.
What is the InChIKey of N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MXWWAZZLJCLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-26-12-11-23(18-26,14-19-7-4-3-5-8-19)21-10-6-9-20(13-21)15-25-30(28,29)22-16-24-27(2)17-22/h3-10,13,16-17,25H,11-12,14-15,18H2,1-2H3.
What are the key properties of N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 424.57 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).