4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane

C17H21NO4S2 — CID 90632498

IUPAC4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
SMILESCCOc1ccccc1S(=O)(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C17H21NO4S2/c1-2-21-15-6-3-4-8-17(15)24(19,20)18-10-9-16(23-13-11-18)14-7-5-12-22-14/h3-8,12,16H,2,9-11,13H2,1H3
InChIKeyFPKWOJAXWKSZCK-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.55
Rot. Bonds5

About 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane

4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane (PubChem CID 90632498) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
PubChem CID90632498
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
SMILESCCOc1ccccc1S(=O)(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C17H21NO4S2/c1-2-21-15-6-3-4-8-17(15)24(19,20)18-10-9-16(23-13-11-18)14-7-5-12-22-14/h3-8,12,16H,2,9-11,13H2,1H3
InChIKeyFPKWOJAXWKSZCK-UHFFFAOYSA-N
XLogP3.55
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(furan-2-yl)butan-2-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 3738115
1-((2-Fluorophenyl)sulfonyl)-4-((furan-2-ylmethyl)sulfonyl)piperidine
CID 71808914
1-((5-Fluoro-2-methoxyphenyl)sulfonyl)-4-(((furan-2-ylmethyl)thio)methyl)piperidine
CID 71801144
2-((4-Fluorophenyl)thio)-1-(7-(furan-2-yl)-1,4-thiazepan-4-yl)ethanone
CID 76151885
2-{[(S)-1-(p-trifluoromethoxyphenylsulfonyl)-3-pyrrolidinylsulfonyl]methyl}furan
CID 99873570
4-((Furan-2-ylmethyl)sulfonyl)-1-((3-phenoxypropyl)sulfonyl)piperidine
CID 71808930
5-fluoro-N-[3-(furan-2-yl)propyl]-2-methoxybenzenesulfonamide
CID 50948021
1-((4-Ethoxy-3-fluorophenyl)sulfonyl)-4-((furan-2-ylmethyl)sulfonyl)piperidine
CID 71808923
1-((3-Fluoro-4-methoxyphenyl)sulfonyl)-3-((furan-2-ylmethyl)sulfonyl)pyrrolidine
CID 76147569
3-((Furan-2-ylmethyl)sulfonyl)-1-((4-(trifluoromethoxy)phenyl)sulfonyl)pyrrolidine
CID 76147575
1-(4-Fluorophenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590680
1-(3,4-Difluorophenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590692

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The IUPAC name of 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane (CID 90632498) is 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The canonical SMILES for 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane is CCOc1ccccc1S(=O)(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
The InChIKey is FPKWOJAXWKSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-2-21-15-6-3-4-8-17(15)24(19,20)18-10-9-16(23-13-11-18)14-7-5-12-22-14/h3-8,12,16H,2,9-11,13H2,1H3.
What are the key properties of 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane?
4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane has a molecular weight of 367.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane is sourced from PubChem (CID 90632498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).