4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

C13H19NO4S2 — CID 121192115

IUPAC4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCCS(=O)(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C13H19NO4S2/c1-2-20(17,18)14-9-8-13(19(15,16)11-10-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyNQIGYFBJGJNFHV-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.20
Rot. Bonds3

About 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192115) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192115
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCCS(=O)(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C13H19NO4S2/c1-2-20(17,18)14-9-8-13(19(15,16)11-10-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyNQIGYFBJGJNFHV-UHFFFAOYSA-N
XLogP1.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192180
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192216
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192115) is 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is CCS(=O)(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is NQIGYFBJGJNFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-2-20(17,18)14-9-8-13(19(15,16)11-10-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 317.43 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).