4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

C25H24N6O3S — CID 155343012

IUPAC4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(Nc3ccc(C#N)cn3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C25H24N6O3S/c1-30-16-24(28-17-30)22-12-21(9-10-23(22)29-25-11-6-19(13-26)14-27-25)35(32,33)31(2)15-18-4-7-20(34-3)8-5-18/h4-12,14,16-17H,15H2,1-3H3,(H,27,29)
InChIKeyIQQULSHSSQLHBU-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.93
Rot. Bonds8

About 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (PubChem CID 155343012) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
PubChem CID155343012
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(Nc3ccc(C#N)cn3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C25H24N6O3S/c1-30-16-24(28-17-30)22-12-21(9-10-23(22)29-25-11-6-19(13-26)14-27-25)35(32,33)31(2)15-18-4-7-20(34-3)8-5-18/h4-12,14,16-17H,15H2,1-3H3,(H,27,29)
InChIKeyIQQULSHSSQLHBU-UHFFFAOYSA-N
XLogP3.93
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 155342855
4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 158752470
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 157290164
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55594335
6-amino-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 62158613
N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143
5-cyano-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63718577
N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
6-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 26046044
4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
CID 21029598
N-[(4-methoxyphenyl)methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31534187

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (CID 155343012) is 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(Nc3ccc(C#N)cn3)c(-c3cn(C)cn3)c2)cc1.
What is the InChIKey of 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The InChIKey is IQQULSHSSQLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-30-16-24(28-17-30)22-12-21(9-10-23(22)29-25-11-6-19(13-26)14-27-25)35(32,33)31(2)15-18-4-7-20(34-3)8-5-18/h4-12,14,16-17H,15H2,1-3H3,(H,27,29).
What are the key properties of 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 155343012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).