N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide

C22H26N2O5S2 — CID 90631046

IUPACN-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C22H26N2O5S2/c1-3-22(25)23-17-5-7-21(15(2)12-17)31(26,27)24-9-8-20(30-11-10-24)16-4-6-18-19(13-16)29-14-28-18/h4-7,12-13,20H,3,8-11,14H2,1-2H3,(H,23,25)
InChIKeyREKJYOZOCYINIW-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.94
Rot. Bonds5

About N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide

N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide (PubChem CID 90631046) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
PubChem CID90631046
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC NameN-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C22H26N2O5S2/c1-3-22(25)23-17-5-7-21(15(2)12-17)31(26,27)24-9-8-20(30-11-10-24)16-4-6-18-19(13-16)29-14-28-18/h4-7,12-13,20H,3,8-11,14H2,1-2H3,(H,23,25)
InChIKeyREKJYOZOCYINIW-UHFFFAOYSA-N
XLogP3.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide with MolForge

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Related Compounds

7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
CID 90631000
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
CID 90631021
N-[3-methyl-4-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]propanamide
CID 71785159
7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
CID 90631012
N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide
CID 90629296
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892
N-[4-[3-(2,5-dioxoimidazolidin-1-yl)pyrrolidin-1-yl]sulfonyl-3-methylphenyl]propanamide
CID 121160161
7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
CID 90630983
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide?
The IUPAC name of N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide (CID 90631046) is N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide?
The canonical SMILES for N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide?
The InChIKey is REKJYOZOCYINIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-3-22(25)23-17-5-7-21(15(2)12-17)31(26,27)24-9-8-20(30-11-10-24)16-4-6-18-19(13-16)29-14-28-18/h4-7,12-13,20H,3,8-11,14H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide?
N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide has a molecular weight of 462.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonyl]-3-methylphenyl]propanamide is sourced from PubChem (CID 90631046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).