1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone

C20H21ClN2O4S — CID 91144001

IUPAC1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-15(24)17-4-8-20(9-5-17)28(25,26)23-12-10-19(11-13-23)22-27-14-16-2-6-18(21)7-3-16/h2-10,22H,11-14H2,1H3
InChIKeyNBVWJKKBJCQAPU-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.54
Rot. Bonds7

About 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone

1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone (PubChem CID 91144001) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
PubChem CID91144001
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-15(24)17-4-8-20(9-5-17)28(25,26)23-12-10-19(11-13-23)22-27-14-16-2-6-18(21)7-3-16/h2-10,22H,11-14H2,1H3
InChIKeyNBVWJKKBJCQAPU-UHFFFAOYSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 90722374
1-[4-[4-[(4-Chlorophenyl)methoxyimino]piperidin-1-yl]sulfonylphenyl]ethanone
CID 57993054
3-[[[1-(4-acetylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90919280
1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91223477
1-(4-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91572906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone (CID 91144001) is 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The InChIKey is NBVWJKKBJCQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-15(24)17-4-8-20(9-5-17)28(25,26)23-12-10-19(11-13-23)22-27-14-16-2-6-18(21)7-3-16/h2-10,22H,11-14H2,1H3.
What are the key properties of 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone has a molecular weight of 420.92 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 91144001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).