N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H30N2O4S — CID 59093387

IUPACN-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)CN(CC(C)(C)CCCC#N)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H30N2O4S/c1-16(2)14-22(15-20(3,4)9-5-6-10-21)27(23,24)17-7-8-18-19(13-17)26-12-11-25-18/h7-8,13,16H,5-6,9,11-12,14-15H2,1-4H3
InChIKeyDGNAPYAYGUGGJB-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.82
Rot. Bonds9

About N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 59093387) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID59093387
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)CN(CC(C)(C)CCCC#N)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H30N2O4S/c1-16(2)14-22(15-20(3,4)9-5-6-10-21)27(23,24)17-7-8-18-19(13-17)26-12-11-25-18/h7-8,13,16H,5-6,9,11-12,14-15H2,1-4H3
InChIKeyDGNAPYAYGUGGJB-UHFFFAOYSA-N
XLogP3.82
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 20706684
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane
CID 142012104
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63224866
N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57364601
4-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
CID 20706602
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]acetamide
CID 18165466
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid
CID 57364578
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60580837
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 79645778
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119991645
N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57364573

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 59093387) is N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)CN(CC(C)(C)CCCC#N)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DGNAPYAYGUGGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-16(2)14-22(15-20(3,4)9-5-6-10-21)27(23,24)17-7-8-18-19(13-17)26-12-11-25-18/h7-8,13,16H,5-6,9,11-12,14-15H2,1-4H3.
What are the key properties of N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 394.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 59093387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).