1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide

C31H34N6O2S — CID 23646363

IUPAC1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
SMILESCc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C31H34N6O2S/c1-25-9-7-8-12-28(25)20-37(40(38,39)31-22-34(2)24-33-31)18-17-36(21-30-19-32-23-35(30)3)29-15-13-27(14-16-29)26-10-5-4-6-11-26/h4-16,19,22-24H,17-18,20-21H2,1-3H3
InChIKeyCAZKPPOQQJGGBL-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.03
Rot. Bonds11

About 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide

1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide (PubChem CID 23646363) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
PubChem CID23646363
Molecular FormulaC31H34N6O2S
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
SMILESCc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C31H34N6O2S/c1-25-9-7-8-12-28(25)20-37(40(38,39)31-22-34(2)24-33-31)18-17-36(21-30-19-32-23-35(30)3)29-15-13-27(14-16-29)26-10-5-4-6-11-26/h4-16,19,22-24H,17-18,20-21H2,1-3H3
InChIKeyCAZKPPOQQJGGBL-UHFFFAOYSA-N
XLogP5.03
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11191318
N-benzyl-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11237384
N-Benzyl-N-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-(2-methylprop-2-en-1-yl)-1H-imidazole-4-sulfonamide
CID 11363291
N-(2-bromoprop-2-en-1-yl)-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11478097
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
N-Benzyl-N-{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}benzenesulfonamide
CID 11329222
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(4-phenylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11330505
N-benzyl-N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11364751
N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-4-sulfonamide
CID 16086180
N-(4-cyanobenzyl)-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 16086182
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11329760

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide (CID 23646363) is 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide is Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
The InChIKey is CAZKPPOQQJGGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-25-9-7-8-12-28(25)20-37(40(38,39)31-22-34(2)24-33-31)18-17-36(21-30-19-32-23-35(30)3)29-15-13-27(14-16-29)26-10-5-4-6-11-26/h4-16,19,22-24H,17-18,20-21H2,1-3H3.
What are the key properties of 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide?
1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide has a molecular weight of 554.72 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[N-[(3-methylimidazol-4-yl)methyl]-4-phenylanilino]ethyl]-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 23646363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).