(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C13H16ClFN2O3S — CID 110738791

IUPAC(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-7-3-6-16(8-9-17)13(18)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-9H2,1H3
InChIKeyAZXUMZRMKRBSHI-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.59
Rot. Bonds2

About (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110738791) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110738791
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-7-3-6-16(8-9-17)13(18)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-9H2,1H3
InChIKeyAZXUMZRMKRBSHI-UHFFFAOYSA-N
XLogP1.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
(2-chloro-6-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38167847
(2-chloro-6-fluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4801929
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110738791) is (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is AZXUMZRMKRBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-7-3-6-16(8-9-17)13(18)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-9H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 334.80 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110738791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).