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

C21H25N3O6S — CID 56579601

IUPAC5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC(C)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H25N3O6S/c1-13(15-5-8-19-20(11-15)30-10-4-9-29-19)22-21(26)17-12-16(23-14(2)25)6-7-18(17)24-31(3,27)28/h5-8,11-13,24H,4,9-10H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyLWHBPJXIDGFSQS-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.67
Rot. Bonds6

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

5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide (PubChem CID 56579601) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide
PubChem CID56579601
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC(C)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H25N3O6S/c1-13(15-5-8-19-20(11-15)30-10-4-9-29-19)22-21(26)17-12-16(23-14(2)25)6-7-18(17)24-31(3,27)28/h5-8,11-13,24H,4,9-10H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyLWHBPJXIDGFSQS-UHFFFAOYSA-N
XLogP2.67
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methanesulfonamido)benzamide
CID 133230407
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methanesulfonamido)-2-methylbenzamide
CID 133165200
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 56579365
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
CID 97141168
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
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]-2,5-difluorobenzamide
CID 78803541
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-fluorophenyl]acetamide
CID 55558783
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide?
The IUPAC name of 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide (CID 56579601) is 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide.
What is the SMILES notation for 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide?
The canonical SMILES for 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC(C)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide?
The InChIKey is LWHBPJXIDGFSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13(15-5-8-19-20(11-15)30-10-4-9-29-19)22-21(26)17-12-16(23-14(2)25)6-7-18(17)24-31(3,27)28/h5-8,11-13,24H,4,9-10H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide?
5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide has a molecular weight of 447.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide is sourced from PubChem (CID 56579601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).