N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide

C37H40N6O2S — CID 54079366

IUPACN-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide
SMILESCc1ccc(C(=CCN2CCCC2)c2cccc(C=CCN(C)S(=O)(=O)c3ccc(Cc4nccc5[nH]c(C)nc45)cc3)n2)cc1
InChIInChI=1S/C37H40N6O2S/c1-27-11-15-30(16-12-27)33(20-25-43-23-4-5-24-43)34-10-6-8-31(41-34)9-7-22-42(3)46(44,45)32-17-13-29(14-18-32)26-36-37-35(19-21-38-36)39-28(2)40-37/h6-21H,4-5,22-26H2,1-3H3,(H,39,40)
InChIKeyRJTIJIGTUVPSNT-UHFFFAOYSA-N
MW632.83 g/mol
LogP6.42
Rot. Bonds11

About N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide

N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide (PubChem CID 54079366) has the molecular formula C37H40N6O2S and a molecular weight of 632.83 g/mol. Its IUPAC name is N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide
PubChem CID54079366
Molecular FormulaC37H40N6O2S
Molecular Weight632.83 g/mol
Exact Mass632.29
IUPAC NameN-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide
SMILESCc1ccc(C(=CCN2CCCC2)c2cccc(C=CCN(C)S(=O)(=O)c3ccc(Cc4nccc5[nH]c(C)nc45)cc3)n2)cc1
InChIInChI=1S/C37H40N6O2S/c1-27-11-15-30(16-12-27)33(20-25-43-23-4-5-24-43)34-10-6-8-31(41-34)9-7-22-42(3)46(44,45)32-17-13-29(14-18-32)26-36-37-35(19-21-38-36)39-28(2)40-37/h6-21H,4-5,22-26H2,1-3H3,(H,39,40)
InChIKeyRJTIJIGTUVPSNT-UHFFFAOYSA-N
XLogP6.42
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
CDK2 inhibitor 73
CID 123132899
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl]benzenesulfonamide
CID 483310
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69809726
N-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811602
N-[(3S,5S)-5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811936
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69812740
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-methyl-3-[[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649110

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide (CID 54079366) is N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide is Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CCN(C)S(=O)(=O)c3ccc(Cc4nccc5[nH]c(C)nc45)cc3)n2)cc1.
What is the InChIKey of N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide?
The InChIKey is RJTIJIGTUVPSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O2S/c1-27-11-15-30(16-12-27)33(20-25-43-23-4-5-24-43)34-10-6-8-31(41-34)9-7-22-42(3)46(44,45)32-17-13-29(14-18-32)26-36-37-35(19-21-38-36)39-28(2)40-37/h6-21H,4-5,22-26H2,1-3H3,(H,39,40).
What are the key properties of N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide?
N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide has a molecular weight of 632.83 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 54079366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).