N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H18ClF2N5O2S — CID 118249350

IUPACN-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1cc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccn1
InChIInChI=1S/C23H18ClF2N5O2S/c1-13-9-17(6-8-27-13)30-21-10-15(5-7-28-21)18-12-29-23(24)22(14(18)2)31-34(32,33)20-4-3-16(25)11-19(20)26/h3-12,31H,1-2H3,(H,27,28,30)
InChIKeyPMKPCQKDSBKYEA-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.63
Rot. Bonds6

About N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249350) has the molecular formula C23H18ClF2N5O2S and a molecular weight of 501.95 g/mol. Its IUPAC name is N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID118249350
Molecular FormulaC23H18ClF2N5O2S
Molecular Weight501.95 g/mol
Exact Mass501.08
IUPAC NameN-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1cc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccn1
InChIInChI=1S/C23H18ClF2N5O2S/c1-13-9-17(6-8-27-13)30-21-10-15(5-7-28-21)18-12-29-23(24)22(14(18)2)31-34(32,33)20-4-3-16(25)11-19(20)26/h3-12,31H,1-2H3,(H,27,28,30)
InChIKeyPMKPCQKDSBKYEA-UHFFFAOYSA-N
XLogP5.63
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249350) is N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1cc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccn1.
What is the InChIKey of N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is PMKPCQKDSBKYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2S/c1-13-9-17(6-8-27-13)30-21-10-15(5-7-28-21)18-12-29-23(24)22(14(18)2)31-34(32,33)20-4-3-16(25)11-19(20)26/h3-12,31H,1-2H3,(H,27,28,30).
What are the key properties of N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 501.95 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-methyl-5-[2-[(2-methyl-4-pyridinyl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).