N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

C21H33N3O5S — CID 15997928

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C21H33N3O5S/c1-16-6-10-23(11-7-16)30(26,27)24-12-8-17(9-13-24)21(25)22-15-18-14-19(28-2)4-5-20(18)29-3/h4-5,14,16-17H,6-13,15H2,1-3H3,(H,22,25)
InChIKeyDEYMITUVUBWHSM-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.01
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 15997928) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
PubChem CID15997928
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C21H33N3O5S/c1-16-6-10-23(11-7-16)30(26,27)24-12-8-17(9-13-24)21(25)22-15-18-14-19(28-2)4-5-20(18)29-3/h4-5,14,16-17H,6-13,15H2,1-3H3,(H,22,25)
InChIKeyDEYMITUVUBWHSM-UHFFFAOYSA-N
XLogP2.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (CID 15997928) is N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is DEYMITUVUBWHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-16-6-10-23(11-7-16)30(26,27)24-12-8-17(9-13-24)21(25)22-15-18-14-19(28-2)4-5-20(18)29-3/h4-5,14,16-17H,6-13,15H2,1-3H3,(H,22,25).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 15997928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).