N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide

C20H22N2O4S — CID 2822853

IUPACN-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC#N)C2CCc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O4S/c1-25-19-11-9-16(14-20(19)26-2)27(23,24)22(13-5-12-21)18-10-8-15-6-3-4-7-17(15)18/h3-4,6-7,9,11,14,18H,5,8,10,13H2,1-2H3
InChIKeyWMIXDEUTTUIRFF-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.30
Rot. Bonds7

About N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide

N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 2822853) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
PubChem CID2822853
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC#N)C2CCc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O4S/c1-25-19-11-9-16(14-20(19)26-2)27(23,24)22(13-5-12-21)18-10-8-15-6-3-4-7-17(15)18/h3-4,6-7,9,11,14,18H,5,8,10,13H2,1-2H3
InChIKeyWMIXDEUTTUIRFF-UHFFFAOYSA-N
XLogP3.30
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide (CID 2822853) is N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC#N)C2CCc3ccccc32)cc1OC.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is WMIXDEUTTUIRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-19-11-9-16(14-20(19)26-2)27(23,24)22(13-5-12-21)18-10-8-15-6-3-4-7-17(15)18/h3-4,6-7,9,11,14,18H,5,8,10,13H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide?
N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 2822853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).