7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane

C15H21NO4S2 — CID 90631000

IUPAC7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
SMILESCC(C)S(=O)(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H21NO4S2/c1-11(2)22(17,18)16-6-5-15(21-8-7-16)12-3-4-13-14(9-12)20-10-19-13/h3-4,9,11,15H,5-8,10H2,1-2H3
InChIKeyBZJJDGWHRKIQGL-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.63
Rot. Bonds3

About 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane

7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane (PubChem CID 90631000) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
PubChem CID90631000
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
SMILESCC(C)S(=O)(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H21NO4S2/c1-11(2)22(17,18)16-6-5-15(21-8-7-16)12-3-4-13-14(9-12)20-10-19-13/h3-4,9,11,15H,5-8,10H2,1-2H3
InChIKeyBZJJDGWHRKIQGL-UHFFFAOYSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971
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
7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
CID 90631012
7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
CID 90630983
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
CID 90631046
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
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
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane (CID 90631000) is 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane is CC(C)S(=O)(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane?
The InChIKey is BZJJDGWHRKIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-11(2)22(17,18)16-6-5-15(21-8-7-16)12-3-4-13-14(9-12)20-10-19-13/h3-4,9,11,15H,5-8,10H2,1-2H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane?
7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane has a molecular weight of 343.47 g/mol, XLogP of 2.63, 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-propan-2-ylsulfonyl-1,4-thiazepane is sourced from PubChem (CID 90631000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).