7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane

C20H23NO4S2 — CID 90631012

IUPAC7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
SMILESCc1cccc(CS(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H23NO4S2/c1-15-3-2-4-16(11-15)13-27(22,23)21-8-7-20(26-10-9-21)17-5-6-18-19(12-17)25-14-24-18/h2-6,11-12,20H,7-10,13-14H2,1H3
InChIKeyRGJPTYVEUSVJDS-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.73
Rot. Bonds4

About 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane

7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane (PubChem CID 90631012) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
PubChem CID90631012
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
SMILESCc1cccc(CS(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H23NO4S2/c1-15-3-2-4-16(11-15)13-27(22,23)21-8-7-20(26-10-9-21)17-5-6-18-19(12-17)25-14-24-18/h2-6,11-12,20H,7-10,13-14H2,1H3
InChIKeyRGJPTYVEUSVJDS-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.73
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
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
CID 90631000
7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
CID 90630983
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
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
CID 90631046
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156772

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane (CID 90631012) is 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane is Cc1cccc(CS(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane?
The InChIKey is RGJPTYVEUSVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-15-3-2-4-16(11-15)13-27(22,23)21-8-7-20(26-10-9-21)17-5-6-18-19(12-17)25-14-24-18/h2-6,11-12,20H,7-10,13-14H2,1H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane?
7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane has a molecular weight of 405.54 g/mol, XLogP of 3.73, 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-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane is sourced from PubChem (CID 90631012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).