2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

C19H17ClFN3O3S — CID 78876772

IUPAC2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C19H17ClFN3O3S/c20-18-12-17(7-4-15(18)13-22)28(26,27)24-9-1-8-23(10-11-24)19(25)14-2-5-16(21)6-3-14/h2-7,12H,1,8-11H2
InChIKeyUWFYHRDCNUOHCV-UHFFFAOYSA-N
MW421.88 g/mol
LogP2.89
Rot. Bonds3

About 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (PubChem CID 78876772) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
PubChem CID78876772
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C19H17ClFN3O3S/c20-18-12-17(7-4-15(18)13-22)28(26,27)24-9-1-8-23(10-11-24)19(25)14-2-5-16(21)6-3-14/h2-7,12H,1,8-11H2
InChIKeyUWFYHRDCNUOHCV-UHFFFAOYSA-N
XLogP2.89
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55623150
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 154749674
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (CID 78876772) is 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The InChIKey is UWFYHRDCNUOHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c20-18-12-17(7-4-15(18)13-22)28(26,27)24-9-1-8-23(10-11-24)19(25)14-2-5-16(21)6-3-14/h2-7,12H,1,8-11H2.
What are the key properties of 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile has a molecular weight of 421.88 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 78876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).