1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone

C20H22ClN3O3S — CID 166403542

IUPAC1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCCN(S(=O)(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3S/c21-19-8-2-1-6-17(19)9-15-28(26,27)24-12-5-11-23(13-14-24)20(25)16-18-7-3-4-10-22-18/h1-4,6-10,15H,5,11-14,16H2/b15-9+
InChIKeyBTAJJJWVUAUAPN-OQLLNIDSSA-N
MW419.93 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone

1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone (PubChem CID 166403542) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
PubChem CID166403542
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCCN(S(=O)(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3S/c21-19-8-2-1-6-17(19)9-15-28(26,27)24-12-5-11-23(13-14-24)20(25)16-18-7-3-4-10-22-18/h1-4,6-10,15H,5,11-14,16H2/b15-9+
InChIKeyBTAJJJWVUAUAPN-OQLLNIDSSA-N
XLogP2.81
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134010
1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56581958
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 31794170
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
1-[4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521395
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934
4-(2-pyridin-2-ylacetyl)piperazin-2-one
CID 62850564
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone (CID 166403542) is 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCCN(S(=O)(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is BTAJJJWVUAUAPN-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c21-19-8-2-1-6-17(19)9-15-28(26,27)24-12-5-11-23(13-14-24)20(25)16-18-7-3-4-10-22-18/h1-4,6-10,15H,5,11-14,16H2/b15-9+.
What are the key properties of 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 419.93 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 166403542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).