N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide

C27H36N4OS — CID 58561305

IUPACN-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide
SMILESCc1c(NS(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(Cc2ccccc2)nn1C
InChIInChI=1S/C27H36N4OS/c1-21-27(26(28-31(21)3)20-24-8-5-4-6-9-24)29-33(32)25-14-12-22(13-15-25)10-7-11-23-16-18-30(2)19-17-23/h4-6,8-9,12-15,23,29H,7,10-11,16-20H2,1-3H3
InChIKeyASJQJJFHZLSKKI-UHFFFAOYSA-N
MW464.68 g/mol
LogP5.12
Rot. Bonds9

About N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide

N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide (PubChem CID 58561305) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide.

Molecular Properties

Compound NameN-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide
PubChem CID58561305
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC NameN-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide
SMILESCc1c(NS(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(Cc2ccccc2)nn1C
InChIInChI=1S/C27H36N4OS/c1-21-27(26(28-31(21)3)20-24-8-5-4-6-9-24)29-33(32)25-14-12-22(13-15-25)10-7-11-23-16-18-30(2)19-17-23/h4-6,8-9,12-15,23,29H,7,10-11,16-20H2,1-3H3
InChIKeyASJQJJFHZLSKKI-UHFFFAOYSA-N
XLogP5.12
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide?
The IUPAC name of N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide (CID 58561305) is N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide.
What is the SMILES notation for N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide?
The canonical SMILES for N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide is Cc1c(NS(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(Cc2ccccc2)nn1C.
What is the InChIKey of N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide?
The InChIKey is ASJQJJFHZLSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-21-27(26(28-31(21)3)20-24-8-5-4-6-9-24)29-33(32)25-14-12-22(13-15-25)10-7-11-23-16-18-30(2)19-17-23/h4-6,8-9,12-15,23,29H,7,10-11,16-20H2,1-3H3.
What are the key properties of N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide?
N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide has a molecular weight of 464.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-1,5-dimethylpyrazol-4-yl)-4-[3-(1-methylpiperidin-4-yl)propyl]benzenesulfinamide is sourced from PubChem (CID 58561305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).