5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide

C18H17ClFN5O3S — CID 53329334

IUPAC5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OC)cc1F
InChIInChI=1S/C18H17ClFN5O3S/c1-21-29(26,27)16-8-14(15(28-2)7-13(16)20)25-18-9-17(22-10-23-18)24-12-5-3-11(19)4-6-12/h3-10,21H,1-2H3,(H2,22,23,24,25)
InChIKeyMEEZEVULYGOZNK-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.67
Rot. Bonds7

About 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide

5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 53329334) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide
PubChem CID53329334
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OC)cc1F
InChIInChI=1S/C18H17ClFN5O3S/c1-21-29(26,27)16-8-14(15(28-2)7-13(16)20)25-18-9-17(22-10-23-18)24-12-5-3-11(19)4-6-12/h3-10,21H,1-2H3,(H2,22,23,24,25)
InChIKeyMEEZEVULYGOZNK-UHFFFAOYSA-N
XLogP3.67
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328423
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide
CID 53329149
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53329329
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53330386
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 68304251
3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 68304991
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-hydroxy-N-methylbenzenesulfonamide
CID 68305001
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 68305003
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 68305005
3-[[6-[(5-chloropyridin-2-yl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 68305115
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 91800601
3-[[6-(2-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 137658085

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide (CID 53329334) is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c(OC)cc1F.
What is the InChIKey of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is MEEZEVULYGOZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-21-29(26,27)16-8-14(15(28-2)7-13(16)20)25-18-9-17(22-10-23-18)24-12-5-3-11(19)4-6-12/h3-10,21H,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide?
5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 437.88 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 53329334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).