N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C21H25NO4S — CID 74614197

IUPACN-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25NO4S/c1-16(18-8-9-18)22(15-17-6-3-2-4-7-17)27(23,24)19-10-11-20-21(14-19)26-13-5-12-25-20/h2-4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1H3
InChIKeyBYEFTGNLSQMFMD-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.84
Rot. Bonds6

About N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 74614197) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID74614197
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25NO4S/c1-16(18-8-9-18)22(15-17-6-3-2-4-7-17)27(23,24)19-10-11-20-21(14-19)26-13-5-12-25-20/h2-4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1H3
InChIKeyBYEFTGNLSQMFMD-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 91511303
3-acetyl-N-benzyl-N-(1-cyclopropylethyl)benzenesulfonamide
CID 51169070
4-[benzyl-[(1S)-1-cyclopropylethyl]sulfamoyl]benzamide
CID 51926702
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71896602
N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 120584242
N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391407
N-benzyl-2-bromo-N-(1-cyclopropylethyl)-4,5-dimethoxybenzenesulfonamide
CID 74633975
N-(2-aminoethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 28707999
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119986897
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 74614197) is N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is BYEFTGNLSQMFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16(18-8-9-18)22(15-17-6-3-2-4-7-17)27(23,24)19-10-11-20-21(14-19)26-13-5-12-25-20/h2-4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1H3.
What are the key properties of N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 387.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 74614197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).