N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide

C21H16ClF2N5O3S — CID 166081752

IUPACN-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(Cl)nc34)c2F)c(C)c1
InChIInChI=1S/C21H16ClF2N5O3S/c1-11-9-12(32-2)3-7-16(11)33(30,31)29-14-5-4-13(23)19(18(14)24)28-21-20-15(25-10-26-21)6-8-17(22)27-20/h3-10,29H,1-2H3,(H,25,26,28)
InChIKeyHSWBNMOOFJUQKB-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.82
Rot. Bonds6

About N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide

N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 166081752) has the molecular formula C21H16ClF2N5O3S and a molecular weight of 491.91 g/mol. Its IUPAC name is N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide
PubChem CID166081752
Molecular FormulaC21H16ClF2N5O3S
Molecular Weight491.91 g/mol
Exact Mass491.06
IUPAC NameN-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(Cl)nc34)c2F)c(C)c1
InChIInChI=1S/C21H16ClF2N5O3S/c1-11-9-12(32-2)3-7-16(11)33(30,31)29-14-5-4-13(23)19(18(14)24)28-21-20-15(25-10-26-21)6-8-17(22)27-20/h3-10,29H,1-2H3,(H,25,26,28)
InChIKeyHSWBNMOOFJUQKB-UHFFFAOYSA-N
XLogP4.82
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
CID 166081396
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 172879102
N-[3-[[6-(2-amino-1,3-thiazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081246
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
CID 172879108
3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 166081461
N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459523
4-methoxy-2-methyl-N-quinoxalin-6-ylbenzenesulfonamide
CID 110723752
N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 86586464
N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081449
4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid
CID 166081393
N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 166081668
N-(2,4-dimethoxyphenyl)-2,3,4-trifluorobenzenesulfonamide
CID 2621668

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide (CID 166081752) is N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(Cl)nc34)c2F)c(C)c1.
What is the InChIKey of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is HSWBNMOOFJUQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3S/c1-11-9-12(32-2)3-7-16(11)33(30,31)29-14-5-4-13(23)19(18(14)24)28-21-20-15(25-10-26-21)6-8-17(22)27-20/h3-10,29H,1-2H3,(H,25,26,28).
What are the key properties of N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide?
N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 491.91 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 166081752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).