1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide

C19H26N4O4S — CID 3237645

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1
InChIInChI=1S/C19H26N4O4S/c1-13-18(14(2)22-21-13)28(25,26)23-9-5-7-16(12-23)19(24)20-11-15-6-4-8-17(10-15)27-3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyWMFDZTUNQABRIQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.75
Rot. Bonds6

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 3237645) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID3237645
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1
InChIInChI=1S/C19H26N4O4S/c1-13-18(14(2)22-21-13)28(25,26)23-9-5-7-16(12-23)19(24)20-11-15-6-4-8-17(10-15)27-3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyWMFDZTUNQABRIQ-UHFFFAOYSA-N
XLogP1.75
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 3237645) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide is COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is WMFDZTUNQABRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-13-18(14(2)22-21-13)28(25,26)23-9-5-7-16(12-23)19(24)20-11-15-6-4-8-17(10-15)27-3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 3237645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).