(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone

C14H19ClN2O3S — CID 110798797

IUPAC(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-2-21(19,20)17-9-5-8-16(10-11-17)14(18)12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyWSJBYCRLFPGIHB-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.84
Rot. Bonds3

About (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone

(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110798797) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110798797
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-2-21(19,20)17-9-5-8-16(10-11-17)14(18)12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyWSJBYCRLFPGIHB-UHFFFAOYSA-N
XLogP1.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dichlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 47070210
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796532
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 86832859
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
(2-chlorophenyl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 42947009
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796931
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110798797) is (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WSJBYCRLFPGIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-2-21(19,20)17-9-5-8-16(10-11-17)14(18)12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 330.84 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110798797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).