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

C19H21NO4S2 — CID 90630971

IUPAC7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
SMILESO=S(=O)(Cc1ccccc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21NO4S2/c21-26(22,13-15-4-2-1-3-5-15)20-9-8-19(25-11-10-20)16-6-7-17-18(12-16)24-14-23-17/h1-7,12,19H,8-11,13-14H2
InChIKeySBZKYFOCWOQTDF-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.43
Rot. Bonds4

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

7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane (PubChem CID 90630971) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
PubChem CID90630971
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
SMILESO=S(=O)(Cc1ccccc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21NO4S2/c21-26(22,13-15-4-2-1-3-5-15)20-9-8-19(25-11-10-20)16-6-7-17-18(12-16)24-14-23-17/h1-7,12,19H,8-11,13-14H2
InChIKeySBZKYFOCWOQTDF-UHFFFAOYSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
CID 90631012
7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
CID 90631000
7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
CID 90631021
7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 90631034
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
CID 90631046
(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane (CID 90630971) is 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane is O=S(=O)(Cc1ccccc1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane?
The InChIKey is SBZKYFOCWOQTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S2/c21-26(22,13-15-4-2-1-3-5-15)20-9-8-19(25-11-10-20)16-6-7-17-18(12-16)24-14-23-17/h1-7,12,19H,8-11,13-14H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane?
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane has a molecular weight of 391.51 g/mol, XLogP of 3.43, 4 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-benzylsulfonyl-1,4-thiazepane is sourced from PubChem (CID 90630971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).