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

C17H21NO5S3 — CID 121191701

IUPAC4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCCOc1ccccc1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H21NO5S3/c1-2-23-14-6-3-4-8-16(14)26(21,22)18-10-9-17(15-7-5-12-24-15)25(19,20)13-11-18/h3-8,12,17H,2,9-11,13H2,1H3
InChIKeyXOSAXIKCRLJTHB-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.70
Rot. Bonds5

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

4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191701) has the molecular formula C17H21NO5S3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191701
Molecular FormulaC17H21NO5S3
Molecular Weight415.56 g/mol
Exact Mass415.06
IUPAC Name4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCCOc1ccccc1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H21NO5S3/c1-2-23-14-6-3-4-8-16(14)26(21,22)18-10-9-17(15-7-5-12-24-15)25(19,20)13-11-18/h3-8,12,17H,2,9-11,13H2,1H3
InChIKeyXOSAXIKCRLJTHB-UHFFFAOYSA-N
XLogP2.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191701) is 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is CCOc1ccccc1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is XOSAXIKCRLJTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S3/c1-2-23-14-6-3-4-8-16(14)26(21,22)18-10-9-17(15-7-5-12-24-15)25(19,20)13-11-18/h3-8,12,17H,2,9-11,13H2,1H3.
What are the key properties of 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 415.56 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).