N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane

C20H35NO4S — CID 142012104

IUPACN-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane
SMILESCC.CCCCCC(C)(C)CN(CC)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H29NO4S.C2H6/c1-5-7-8-11-18(3,4)13-19(6-2)24(20,21)15-9-10-16-17(12-15)23-14-22-16;1-2/h9-10,12H,5-8,11,13-14H2,1-4H3;1-2H3
InChIKeyUGCOPWUPGFHGPT-UHFFFAOYSA-N
MW385.57 g/mol
LogP5.06
Rot. Bonds9

About N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane

N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane (PubChem CID 142012104) has the molecular formula C20H35NO4S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane.

Molecular Properties

Compound NameN-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane
PubChem CID142012104
Molecular FormulaC20H35NO4S
Molecular Weight385.57 g/mol
Exact Mass385.23
IUPAC NameN-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane
SMILESCC.CCCCCC(C)(C)CN(CC)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H29NO4S.C2H6/c1-5-7-8-11-18(3,4)13-19(6-2)24(20,21)15-9-10-16-17(12-15)23-14-22-16;1-2/h9-10,12H,5-8,11,13-14H2,1-4H3;1-2H3
InChIKeyUGCOPWUPGFHGPT-UHFFFAOYSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 20706684
N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 59093387
3-amino-N-(5-amino-2,2-dimethylpentyl)-N-ethylbenzenesulfonamide;ethane
CID 142012161
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092115
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092321
N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 80672872
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane?
The IUPAC name of N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane (CID 142012104) is N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane.
What is the SMILES notation for N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane?
The canonical SMILES for N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane is CC.CCCCCC(C)(C)CN(CC)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane?
The InChIKey is UGCOPWUPGFHGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S.C2H6/c1-5-7-8-11-18(3,4)13-19(6-2)24(20,21)15-9-10-16-17(12-15)23-14-22-16;1-2/h9-10,12H,5-8,11,13-14H2,1-4H3;1-2H3.
What are the key properties of N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane?
N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane has a molecular weight of 385.57 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane is sourced from PubChem (CID 142012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).