7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane

C16H19N3O4S2 — CID 90631034

IUPAC7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
SMILESCn1cnc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C16H19N3O4S2/c1-18-9-16(17-10-18)25(20,21)19-5-4-15(24-7-6-19)12-2-3-13-14(8-12)23-11-22-13/h2-3,8-10,15H,4-7,11H2,1H3
InChIKeyAXDZAHSDMWXOKK-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.02
Rot. Bonds3

About 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane

7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane (PubChem CID 90631034) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
PubChem CID90631034
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
SMILESCn1cnc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C16H19N3O4S2/c1-18-9-16(17-10-18)25(20,21)19-5-4-15(24-7-6-19)12-2-3-13-14(8-12)23-11-22-13/h2-3,8-10,15H,4-7,11H2,1H3
InChIKeyAXDZAHSDMWXOKK-UHFFFAOYSA-N
XLogP2.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane (CID 90631034) is 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane is Cn1cnc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane?
The InChIKey is AXDZAHSDMWXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-18-9-16(17-10-18)25(20,21)19-5-4-15(24-7-6-19)12-2-3-13-14(8-12)23-11-22-13/h2-3,8-10,15H,4-7,11H2,1H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane?
7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane has a molecular weight of 381.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90631034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).