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

C18H17F2NO4S2 — CID 90631021

IUPAC7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H17F2NO4S2/c19-14-3-2-13(10-15(14)20)27(22,23)21-6-5-18(26-8-7-21)12-1-4-16-17(9-12)25-11-24-16/h1-4,9-10,18H,5-8,11H2
InChIKeyPJJUSRASVIONCR-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.56
Rot. Bonds3

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

7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane (PubChem CID 90631021) has the molecular formula C18H17F2NO4S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
PubChem CID90631021
Molecular FormulaC18H17F2NO4S2
Molecular Weight413.47 g/mol
Exact Mass413.06
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H17F2NO4S2/c19-14-3-2-13(10-15(14)20)27(22,23)21-6-5-18(26-8-7-21)12-1-4-16-17(9-12)25-11-24-16/h1-4,9-10,18H,5-8,11H2
InChIKeyPJJUSRASVIONCR-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
CID 90630983
7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
CID 90631000
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 90631034
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971
(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
CID 90631012
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
CID 90631046
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
CID 113076985
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane (CID 90631021) is 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane is O=S(=O)(c1ccc(F)c(F)c1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane?
The InChIKey is PJJUSRASVIONCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S2/c19-14-3-2-13(10-15(14)20)27(22,23)21-6-5-18(26-8-7-21)12-1-4-16-17(9-12)25-11-24-16/h1-4,9-10,18H,5-8,11H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane?
7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane has a molecular weight of 413.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90631021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).