N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide

C26H25N3O5S2 — CID 44581686

IUPACN-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C26H25N3O5S2/c1-19-6-4-5-7-25(19)20-8-9-21(27-16-20)18-29(22-10-15-26(34-2)28-17-22)36(32,33)24-13-11-23(12-14-24)35(3,30)31/h4-17H,18H2,1-3H3
InChIKeyJICKSVCCOKLTPI-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.26
Rot. Bonds8

About N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide

N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 44581686) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID44581686
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC NameN-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C26H25N3O5S2/c1-19-6-4-5-7-25(19)20-8-9-21(27-16-20)18-29(22-10-15-26(34-2)28-17-22)36(32,33)24-13-11-23(12-14-24)35(3,30)31/h4-17H,18H2,1-3H3
InChIKeyJICKSVCCOKLTPI-UHFFFAOYSA-N
XLogP4.26
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide (CID 44581686) is N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide is COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is JICKSVCCOKLTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-19-6-4-5-7-25(19)20-8-9-21(27-16-20)18-29(22-10-15-26(34-2)28-17-22)36(32,33)24-13-11-23(12-14-24)35(3,30)31/h4-17H,18H2,1-3H3.
What are the key properties of N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide?
N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 523.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-pyridinyl)-N-[[5-(2-methylphenyl)-2-pyridinyl]methyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 44581686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).