N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide

C19H30N2O6S — CID 30599544

IUPACN-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
SMILESCCCCOCCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H30N2O6S/c1-3-4-10-25-11-5-9-20-19(22)15-21(2)28(23,24)16-7-8-17-18(14-16)27-13-6-12-26-17/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,20,22)
InChIKeyCCMUFNAIDRHAAC-UHFFFAOYSA-N
MW414.52 g/mol
LogP1.79
Rot. Bonds11

About N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide

N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (PubChem CID 30599544) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
PubChem CID30599544
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC NameN-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
SMILESCCCCOCCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H30N2O6S/c1-3-4-10-25-11-5-9-20-19(22)15-21(2)28(23,24)16-7-8-17-18(14-16)27-13-6-12-26-17/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,20,22)
InChIKeyCCMUFNAIDRHAAC-UHFFFAOYSA-N
XLogP1.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 24650732
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458
N-methyl-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24650680
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 43046659
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
N-butyl-2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]acetamide
CID 20876083
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (CID 30599544) is N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is CCCCOCCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is CCMUFNAIDRHAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-3-4-10-25-11-5-9-20-19(22)15-21(2)28(23,24)16-7-8-17-18(14-16)27-13-6-12-26-17/h7-8,14H,3-6,9-13,15H2,1-2H3,(H,20,22).
What are the key properties of N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide?
N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 414.52 g/mol, XLogP of 1.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 30599544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).