6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide

C27H23Cl2N3O3S — CID 58128833

IUPAC6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C27H23Cl2N3O3S/c28-23-10-13-26(14-11-23)36(34,35)32(18-20-5-2-1-3-6-20)19-25-12-9-22(17-30-25)27(33)31-16-21-7-4-8-24(29)15-21/h1-15,17H,16,18-19H2,(H,31,33)
InChIKeyVRRIEVIGNMCLMS-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.71
Rot. Bonds9

About 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide

6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 58128833) has the molecular formula C27H23Cl2N3O3S and a molecular weight of 540.47 g/mol. Its IUPAC name is 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
PubChem CID58128833
Molecular FormulaC27H23Cl2N3O3S
Molecular Weight540.47 g/mol
Exact Mass539.08
IUPAC Name6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C27H23Cl2N3O3S/c28-23-10-13-26(14-11-23)36(34,35)32(18-20-5-2-1-3-6-20)19-25-12-9-22(17-30-25)27(33)31-16-21-7-4-8-24(29)15-21/h1-15,17H,16,18-19H2,(H,31,33)
InChIKeyVRRIEVIGNMCLMS-UHFFFAOYSA-N
XLogP5.71
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide (CID 58128833) is 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is VRRIEVIGNMCLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3S/c28-23-10-13-26(14-11-23)36(34,35)32(18-20-5-2-1-3-6-20)19-25-12-9-22(17-30-25)27(33)31-16-21-7-4-8-24(29)15-21/h1-15,17H,16,18-19H2,(H,31,33).
What are the key properties of 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide?
6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 540.47 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58128833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).