4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane

C19H23NO3S2 — CID 90629665

IUPAC4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(CCOc1ccccc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C19H23NO3S2/c21-25(22,16-14-23-18-9-5-2-6-10-18)20-12-11-19(24-15-13-20)17-7-3-1-4-8-17/h1-10,19H,11-16H2
InChIKeyINOZQCVOXQSLFV-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.58
Rot. Bonds6

About 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane

4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane (PubChem CID 90629665) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane
PubChem CID90629665
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(CCOc1ccccc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C19H23NO3S2/c21-25(22,16-14-23-18-9-5-2-6-10-18)20-12-11-19(24-15-13-20)17-7-3-1-4-8-17/h1-10,19H,11-16H2
InChIKeyINOZQCVOXQSLFV-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
4-butylsulfonyl-2-phenylthiomorpholine
CID 110711376
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
1-benzhydryl-4-(2-phenoxyethylsulfonyl)piperazine
CID 90518198
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
1-(2-chlorophenyl)-4-(2-phenoxyethylsulfonyl)piperazine
CID 56764843
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
2-methyl-4-[1-(2-phenoxyethylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162874
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
3-(4-chlorophenyl)sulfonyl-1-(2-phenoxyethylsulfonyl)pyrrolidine
CID 71806043
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
2-methoxy-4-[1-(2-phenoxyethylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121161723

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane (CID 90629665) is 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane is O=S(=O)(CCOc1ccccc1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane?
The InChIKey is INOZQCVOXQSLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c21-25(22,16-14-23-18-9-5-2-6-10-18)20-12-11-19(24-15-13-20)17-7-3-1-4-8-17/h1-10,19H,11-16H2.
What are the key properties of 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane?
4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane has a molecular weight of 377.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethylsulfonyl)-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 90629665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).