[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone

C21H23ClN2O4S — CID 86832859

IUPAC[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-29(27,28)15-16-7-9-17(10-8-16)20(25)23-11-4-12-24(14-13-23)21(26)18-5-2-3-6-19(18)22/h2-3,5-10H,4,11-15H2,1H3
InChIKeyFGQBGOGRECBFJV-UHFFFAOYSA-N
MW434.95 g/mol
LogP2.87
Rot. Bonds4

About [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone

[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 86832859) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
PubChem CID86832859
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-29(27,28)15-16-7-9-17(10-8-16)20(25)23-11-4-12-24(14-13-23)21(26)18-5-2-3-6-19(18)22/h2-3,5-10H,4,11-15H2,1H3
InChIKeyFGQBGOGRECBFJV-UHFFFAOYSA-N
XLogP2.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46550522
[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 112790428
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
N,N-dimethyl-4-[4-(methylsulfonylmethyl)benzoyl]piperazine-1-sulfonamide
CID 32501840
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone (CID 86832859) is [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is FGQBGOGRECBFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-29(27,28)15-16-7-9-17(10-8-16)20(25)23-11-4-12-24(14-13-23)21(26)18-5-2-3-6-19(18)22/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 434.95 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 86832859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).