3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide

C19H22N2O5S2 — CID 27365344

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H22N2O5S2/c1-27-15-5-3-14(4-6-15)21-19(22)9-10-20-28(23,24)16-7-8-17-18(13-16)26-12-2-11-25-17/h3-8,13,20H,2,9-12H2,1H3,(H,21,22)
InChIKeyXWUMGZRJSWTHGB-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.88
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide (PubChem CID 27365344) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
PubChem CID27365344
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H22N2O5S2/c1-27-15-5-3-14(4-6-15)21-19(22)9-10-20-28(23,24)16-7-8-17-18(13-16)26-12-2-11-25-17/h3-8,13,20H,2,9-12H2,1H3,(H,21,22)
InChIKeyXWUMGZRJSWTHGB-UHFFFAOYSA-N
XLogP2.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
CID 55691896
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
CID 3417972
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55597218
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
N-(4-methylsulfanylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 9179638
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 55634006
3-[(4-bromophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 42369215

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide (CID 27365344) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide is CSc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide?
The InChIKey is XWUMGZRJSWTHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-27-15-5-3-14(4-6-15)21-19(22)9-10-20-28(23,24)16-7-8-17-18(13-16)26-12-2-11-25-17/h3-8,13,20H,2,9-12H2,1H3,(H,21,22).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide has a molecular weight of 422.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 27365344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).