N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide

C24H30N4O2S — CID 56656167

IUPACN-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCNCC1Cc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-25-15-21-14-20-9-8-19(10-11-27-31(29,30)24-16-28(2)17-26-24)13-22(20)23(21)12-18-6-4-3-5-7-18/h3-9,13,16-17,21,23,25,27H,10-12,14-15H2,1-2H3
InChIKeyLAJKWDRQZDFTKM-UHFFFAOYSA-N
MW438.60 g/mol
LogP2.66
Rot. Bonds9

About N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56656167) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56656167
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCNCC1Cc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-25-15-21-14-20-9-8-19(10-11-27-31(29,30)24-16-28(2)17-26-24)13-22(20)23(21)12-18-6-4-3-5-7-18/h3-9,13,16-17,21,23,25,27H,10-12,14-15H2,1-2H3
InChIKeyLAJKWDRQZDFTKM-UHFFFAOYSA-N
XLogP2.66
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide (CID 56656167) is N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide is CNCC1Cc2ccc(CCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1.
What is the InChIKey of N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is LAJKWDRQZDFTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-25-15-21-14-20-9-8-19(10-11-27-31(29,30)24-16-28(2)17-26-24)13-22(20)23(21)12-18-6-4-3-5-7-18/h3-9,13,16-17,21,23,25,27H,10-12,14-15H2,1-2H3.
What are the key properties of N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 438.60 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56656167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).