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

C22H26N4O2S — CID 56836106

IUPACN-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(C3(Cc4ccccc4)CCNC3)c2)cn1
InChIInChI=1S/C22H26N4O2S/c1-26-16-21(15-24-26)29(27,28)25-14-19-8-5-9-20(12-19)22(10-11-23-17-22)13-18-6-3-2-4-7-18/h2-9,12,15-16,23,25H,10-11,13-14,17H2,1H3
InChIKeyFSONNASPZTXNNS-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.37
Rot. Bonds7

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

N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836106) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836106
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(C3(Cc4ccccc4)CCNC3)c2)cn1
InChIInChI=1S/C22H26N4O2S/c1-26-16-21(15-24-26)29(27,28)25-14-19-8-5-9-20(12-19)22(10-11-23-17-22)13-18-6-3-2-4-7-18/h2-9,12,15-16,23,25H,10-11,13-14,17H2,1H3
InChIKeyFSONNASPZTXNNS-UHFFFAOYSA-N
XLogP2.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide (CID 56836106) is N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2cccc(C3(Cc4ccccc4)CCNC3)c2)cn1.
What is the InChIKey of N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is FSONNASPZTXNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-26-16-21(15-24-26)29(27,28)25-14-19-8-5-9-20(12-19)22(10-11-23-17-22)13-18-6-3-2-4-7-18/h2-9,12,15-16,23,25H,10-11,13-14,17H2,1H3.
What are the key properties of N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 410.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-benzylpyrrolidin-3-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).