N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide

C18H22ClN3O4S — CID 20855570

IUPACN-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1
InChIInChI=1S/C18H22ClN3O4S/c1-12-17(13(2)26-21-12)27(24,25)22-9-5-7-15(11-22)18(23)20-10-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,20,23)
InChIKeyOQOKPKZFFDQGIC-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.66
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide

N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 20855570) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID20855570
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1
InChIInChI=1S/C18H22ClN3O4S/c1-12-17(13(2)26-21-12)27(24,25)22-9-5-7-15(11-22)18(23)20-10-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,20,23)
InChIKeyOQOKPKZFFDQGIC-UHFFFAOYSA-N
XLogP2.66
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide (CID 20855570) is N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is OQOKPKZFFDQGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-12-17(13(2)26-21-12)27(24,25)22-9-5-7-15(11-22)18(23)20-10-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,20,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 20855570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).