methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate

C27H25N3O5S — CID 70054773

IUPACmethyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cccnc2)cc(C)c1NCc1cccnc1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H25N3O5S/c1-18-14-21(19-6-4-12-28-16-19)15-24(27(31)35-3)25(18)30-17-20-7-5-13-29-26(20)36(32,33)23-10-8-22(34-2)9-11-23/h4-16,30H,17H2,1-3H3
InChIKeyGHRPJGZVJWDSNR-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.69
Rot. Bonds8

About methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate

methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate (PubChem CID 70054773) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate
PubChem CID70054773
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Namemethyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cccnc2)cc(C)c1NCc1cccnc1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H25N3O5S/c1-18-14-21(19-6-4-12-28-16-19)15-24(27(31)35-3)25(18)30-17-20-7-5-13-29-26(20)36(32,33)23-10-8-22(34-2)9-11-23/h4-16,30H,17H2,1-3H3
InChIKeyGHRPJGZVJWDSNR-UHFFFAOYSA-N
XLogP4.69
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate (CID 70054773) is methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate is COC(=O)c1cc(-c2cccnc2)cc(C)c1NCc1cccnc1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate?
The InChIKey is GHRPJGZVJWDSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-18-14-21(19-6-4-12-28-16-19)15-24(27(31)35-3)25(18)30-17-20-7-5-13-29-26(20)36(32,33)23-10-8-22(34-2)9-11-23/h4-16,30H,17H2,1-3H3.
What are the key properties of methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate?
methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate has a molecular weight of 503.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-pyridin-3-ylbenzoate is sourced from PubChem (CID 70054773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).