N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide

C22H28N4O2S — CID 56836750

IUPACN-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCN(C)CC(Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C22H28N4O2S/c1-25(2)15-21(12-18-8-5-4-6-9-18)20-11-7-10-19(13-20)14-24-29(27,28)22-16-26(3)17-23-22/h4-11,13,16-17,21,24H,12,14-15H2,1-3H3
InChIKeyXFRGCVFDVSCQRH-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.79
Rot. Bonds9

About N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide

N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836750) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836750
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCN(C)CC(Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C22H28N4O2S/c1-25(2)15-21(12-18-8-5-4-6-9-18)20-11-7-10-19(13-20)14-24-29(27,28)22-16-26(3)17-23-22/h4-11,13,16-17,21,24H,12,14-15H2,1-3H3
InChIKeyXFRGCVFDVSCQRH-UHFFFAOYSA-N
XLogP2.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide (CID 56836750) is N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide is CN(C)CC(Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is XFRGCVFDVSCQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25(2)15-21(12-18-8-5-4-6-9-18)20-11-7-10-19(13-20)14-24-29(27,28)22-16-26(3)17-23-22/h4-11,13,16-17,21,24H,12,14-15H2,1-3H3.
What are the key properties of N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 412.56 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).