N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C17H25NO4S — CID 71896602

IUPACN-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)C(C)N(C1CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO4S/c1-12(2)13(3)18(14-5-6-14)23(19,20)15-7-8-16-17(11-15)22-10-4-9-21-16/h7-8,11-14H,4-6,9-10H2,1-3H3
InChIKeyQUASQZAMQMXIQF-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.05
Rot. Bonds5

About N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 71896602) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID71896602
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC NameN-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)C(C)N(C1CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO4S/c1-12(2)13(3)18(14-5-6-14)23(19,20)15-7-8-16-17(11-15)22-10-4-9-21-16/h7-8,11-14H,4-6,9-10H2,1-3H3
InChIKeyQUASQZAMQMXIQF-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-propan-2-yl-1,3-benzodioxole-5-sulfonamide
CID 110872894
N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 74614197
N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2142659
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119992236
1-acetyl-N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60539684
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2470338
N-(2-aminoethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 28707999
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 71896602) is N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(C)C(C)N(C1CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is QUASQZAMQMXIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12(2)13(3)18(14-5-6-14)23(19,20)15-7-8-16-17(11-15)22-10-4-9-21-16/h7-8,11-14H,4-6,9-10H2,1-3H3.
What are the key properties of N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 71896602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).