N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

C26H22N4O4S — CID 44581240

IUPACN-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1
InChIInChI=1S/C26H22N4O4S/c1-33-23-10-12-24(13-11-23)35(31,32)30(22-9-14-26(34-2)29-17-22)18-21-8-7-20(16-28-21)25-6-4-3-5-19(25)15-27/h3-14,16-17H,18H2,1-2H3
InChIKeyIKFCIRVGTAQXPA-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.43
Rot. Bonds8

About N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (PubChem CID 44581240) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
PubChem CID44581240
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC NameN-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1
InChIInChI=1S/C26H22N4O4S/c1-33-23-10-12-24(13-11-23)35(31,32)30(22-9-14-26(34-2)29-17-22)18-21-8-7-20(16-28-21)25-6-4-3-5-19(25)15-27/h3-14,16-17H,18H2,1-2H3
InChIKeyIKFCIRVGTAQXPA-UHFFFAOYSA-N
XLogP4.43
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (CID 44581240) is N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1.
What is the InChIKey of N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The InChIKey is IKFCIRVGTAQXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-23-10-12-24(13-11-23)35(31,32)30(22-9-14-26(34-2)29-17-22)18-21-8-7-20(16-28-21)25-6-4-3-5-19(25)15-27/h3-14,16-17H,18H2,1-2H3.
What are the key properties of N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide has a molecular weight of 486.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 44581240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).