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'}

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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).