6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide

C23H21ClF2N2O4S2 — CID 23114736

IUPAC6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide
SMILESCS(=O)CCCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C23H21ClF2N2O4S2/c1-33(30)12-2-11-27-23(29)15-3-10-21(28-14-15)22(19-13-17(25)6-9-20(19)26)34(31,32)18-7-4-16(24)5-8-18/h3-10,13-14,22H,2,11-12H2,1H3,(H,27,29)
InChIKeyAYHZIVCCTLPVHG-UHFFFAOYSA-N
MW527.01 g/mol
LogP4.07
Rot. Bonds9

About 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide

6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide (PubChem CID 23114736) has the molecular formula C23H21ClF2N2O4S2 and a molecular weight of 527.01 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide
PubChem CID23114736
Molecular FormulaC23H21ClF2N2O4S2
Molecular Weight527.01 g/mol
Exact Mass526.06
IUPAC Name6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide
SMILESCS(=O)CCCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C23H21ClF2N2O4S2/c1-33(30)12-2-11-27-23(29)15-3-10-21(28-14-15)22(19-13-17(25)6-9-20(19)26)34(31,32)18-7-4-16(24)5-8-18/h3-10,13-14,22H,2,11-12H2,1H3,(H,27,29)
InChIKeyAYHZIVCCTLPVHG-UHFFFAOYSA-N
XLogP4.07
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide (CID 23114736) is 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide is CS(=O)CCCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide?
The InChIKey is AYHZIVCCTLPVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O4S2/c1-33(30)12-2-11-27-23(29)15-3-10-21(28-14-15)22(19-13-17(25)6-9-20(19)26)34(31,32)18-7-4-16(24)5-8-18/h3-10,13-14,22H,2,11-12H2,1H3,(H,27,29).
What are the key properties of 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide?
6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide has a molecular weight of 527.01 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 23114736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).