5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide

C18H17ClFN5O3S — CID 123668637

IUPAC5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cc(F)c(S(N)(=O)=O)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C18H17ClFN5O3S/c1-28-9-11-6-14(20)16(29(21,26)27)7-15(11)25-18-8-17(22-10-23-18)24-13-4-2-12(19)3-5-13/h2-8,10H,9H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyWPOWKCVESNFVDS-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.55
Rot. Bonds7

About 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide

5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide (PubChem CID 123668637) 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-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide
PubChem CID123668637
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC Name5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cc(F)c(S(N)(=O)=O)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C18H17ClFN5O3S/c1-28-9-11-6-14(20)16(29(21,26)27)7-15(11)25-18-8-17(22-10-23-18)24-13-4-2-12(19)3-5-13/h2-8,10H,9H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyWPOWKCVESNFVDS-UHFFFAOYSA-N
XLogP3.55
TPSA119.23 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 ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 67324418
4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856757
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
CID 158554034
4-N-(4-chlorophenyl)-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855365
4-N-(5-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80778536
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
4-N-(2-chlorophenyl)-6-N-(4-chlorophenyl)pyrimidine-4,6-diamine
CID 112865740
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112865727
6-chloro-N-(4-chlorophenyl)pyrimidin-4-amine
CID 61279778
4-N-(2-ethylphenyl)-6-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112865366
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306627

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide (CID 123668637) is 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide is COCc1cc(F)c(S(N)(=O)=O)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1.
What is the InChIKey of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide?
The InChIKey is WPOWKCVESNFVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-28-9-11-6-14(20)16(29(21,26)27)7-15(11)25-18-8-17(22-10-23-18)24-13-4-2-12(19)3-5-13/h2-8,10H,9H2,1H3,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide?
5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide has a molecular weight of 437.88 g/mol, XLogP of 3.55, 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-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 123668637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).