N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide

C19H22ClN3O3S — CID 56682746

IUPACN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-27(25,26)23-11-8-15(9-12-23)19(24)22-18(16-3-2-10-21-13-16)14-4-6-17(20)7-5-14/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyKHFDHNMQJOZVQR-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.61
Rot. Bonds5

About N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 56682746) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID56682746
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NC(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-27(25,26)23-11-8-15(9-12-23)19(24)22-18(16-3-2-10-21-13-16)14-4-6-17(20)7-5-14/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyKHFDHNMQJOZVQR-UHFFFAOYSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 56682746) is N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NC(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is KHFDHNMQJOZVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-27(25,26)23-11-8-15(9-12-23)19(24)22-18(16-3-2-10-21-13-16)14-4-6-17(20)7-5-14/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 407.92 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 56682746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).