6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one

C19H21ClN2O4S — CID 58452257

IUPAC6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
SMILESCc1ccc(/C(=N\OC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C19H21ClN2O4S/c1-12-7-9-16(21-19(12)23)18(22-26-14-5-3-4-6-14)13-8-10-17(15(20)11-13)27(2,24)25/h7-11,14H,3-6H2,1-2H3,(H,21,23)/b22-18-
InChIKeyCTJCSWQQFHEJEQ-PYCFMQQDSA-N
MW408.91 g/mol
LogP3.45
Rot. Bonds5

About 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one

6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one (PubChem CID 58452257) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
PubChem CID58452257
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
SMILESCc1ccc(/C(=N\OC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C19H21ClN2O4S/c1-12-7-9-16(21-19(12)23)18(22-26-14-5-3-4-6-14)13-8-10-17(15(20)11-13)27(2,24)25/h7-11,14H,3-6H2,1-2H3,(H,21,23)/b22-18-
InChIKeyCTJCSWQQFHEJEQ-PYCFMQQDSA-N
XLogP3.45
TPSA88.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one (CID 58452257) is 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one is Cc1ccc(/C(=N\OC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
The InChIKey is CTJCSWQQFHEJEQ-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-12-7-9-16(21-19(12)23)18(22-26-14-5-3-4-6-14)13-8-10-17(15(20)11-13)27(2,24)25/h7-11,14H,3-6H2,1-2H3,(H,21,23)/b22-18-.
What are the key properties of 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one?
6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 408.91 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 58452257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).