N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide

C19H22N2O5S — CID 55579514

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
SMILESCC(NC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H22N2O5S/c1-13(14-7-8-17-18(12-14)26-10-4-9-25-17)20-19(22)15-5-3-6-16(11-15)21-27(2,23)24/h3,5-8,11-13,21H,4,9-10H2,1-2H3,(H,20,22)
InChIKeyMCUBOZNOPPSBHL-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.71
Rot. Bonds5

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide (PubChem CID 55579514) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
PubChem CID55579514
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
SMILESCC(NC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H22N2O5S/c1-13(14-7-8-17-18(12-14)26-10-4-9-25-17)20-19(22)15-5-3-6-16(11-15)21-27(2,23)24/h3,5-8,11-13,21H,4,9-10H2,1-2H3,(H,20,22)
InChIKeyMCUBOZNOPPSBHL-UHFFFAOYSA-N
XLogP2.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16558832
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methanesulfonamido)benzamide
CID 133230407
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 133165148
5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide
CID 56579601
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methanesulfonamido)-2-methylbenzamide
CID 133165200
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(methanesulfonamido)benzamide
CID 55702907
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-3-(propanoylamino)benzamide
CID 55837471

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide (CID 55579514) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide is CC(NC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide?
The InChIKey is MCUBOZNOPPSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(14-7-8-17-18(12-14)26-10-4-9-25-17)20-19(22)15-5-3-6-16(11-15)21-27(2,23)24/h3,5-8,11-13,21H,4,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide has a molecular weight of 390.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 55579514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).