2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile

C18H17FN2O4S2 — CID 121192716

IUPAC2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C18H17FN2O4S2/c19-16-7-3-2-6-15(16)18-9-10-21(11-12-26(18,22)23)27(24,25)17-8-4-1-5-14(17)13-20/h1-8,18H,9-12H2
InChIKeyNXYUSOGMNZINDV-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.25
Rot. Bonds3

About 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile

2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile (PubChem CID 121192716) has the molecular formula C18H17FN2O4S2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
PubChem CID121192716
Molecular FormulaC18H17FN2O4S2
Molecular Weight408.48 g/mol
Exact Mass408.06
IUPAC Name2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C18H17FN2O4S2/c19-16-7-3-2-6-15(16)18-9-10-21(11-12-26(18,22)23)27(24,25)17-8-4-1-5-14(17)13-20/h1-8,18H,9-12H2
InChIKeyNXYUSOGMNZINDV-UHFFFAOYSA-N
XLogP2.25
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192622
4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192664
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
1-(2-cyanophenyl)sulfonyl-N-(2,6-difluorophenyl)piperidine-4-carboxamide
CID 55414122
2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110639107
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110708874
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile (CID 121192716) is 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile?
The InChIKey is NXYUSOGMNZINDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S2/c19-16-7-3-2-6-15(16)18-9-10-21(11-12-26(18,22)23)27(24,25)17-8-4-1-5-14(17)13-20/h1-8,18H,9-12H2.
What are the key properties of 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile?
2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile has a molecular weight of 408.48 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 121192716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).