N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride

C16H27ClN2O4S — CID 119992236

IUPACN-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCC(C)C(N)CCN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-12(2)14(17)7-8-18(3)23(19,20)13-5-6-15-16(11-13)22-10-4-9-21-15;/h5-6,11-12,14H,4,7-10,17H2,1-3H3;1H
InChIKeyAGZTXAQQHCRORJ-UHFFFAOYSA-N
MW378.92 g/mol
LogP2.26
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride

N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (PubChem CID 119992236) has the molecular formula C16H27ClN2O4S and a molecular weight of 378.92 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
PubChem CID119992236
Molecular FormulaC16H27ClN2O4S
Molecular Weight378.92 g/mol
Exact Mass378.14
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
SMILESCC(C)C(N)CCN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-12(2)14(17)7-8-18(3)23(19,20)13-5-6-15-16(11-13)22-10-4-9-21-15;/h5-6,11-12,14H,4,7-10,17H2,1-3H3;1H
InChIKeyAGZTXAQQHCRORJ-UHFFFAOYSA-N
XLogP2.26
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
CID 119657872
N-(3-amino-4-methylpentyl)-4-bromo-N-methylbenzenesulfonamide;hydrochloride
CID 119992344
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 119992136
N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide
CID 115317712
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
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
N-(3-amino-4-methylpentyl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 119992402
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
N-(3-amino-4-methylpentyl)-3-fluoro-4-(methanesulfonamido)-N-methylbenzenesulfonamide;hydrochloride
CID 119992157
N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide
CID 119659307
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride (CID 119992236) is N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is CC(C)C(N)CCN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
The InChIKey is AGZTXAQQHCRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S.ClH/c1-12(2)14(17)7-8-18(3)23(19,20)13-5-6-15-16(11-13)22-10-4-9-21-15;/h5-6,11-12,14H,4,7-10,17H2,1-3H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride?
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride has a molecular weight of 378.92 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119992236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).