5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C18H17ClFN5O3S — CID 25187810

IUPAC5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1Cl
InChIInChI=1S/C18H17ClFN5O3S/c1-10-3-4-12(8-16(10)29(21,26)27)24-18-22-9-14(20)17(25-18)23-11-5-6-15(28-2)13(19)7-11/h3-9H,1-2H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyBKPZKGSDIMLTOJ-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.72
Rot. Bonds6

About 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25187810) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25187810
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC Name5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1Cl
InChIInChI=1S/C18H17ClFN5O3S/c1-10-3-4-12(8-16(10)29(21,26)27)24-18-22-9-14(20)17(25-18)23-11-5-6-15(28-2)13(19)7-11/h3-9H,1-2H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyBKPZKGSDIMLTOJ-UHFFFAOYSA-N
XLogP3.72
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 68873994
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871302
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 69307406
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25187810) is 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1Cl.
What is the InChIKey of 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is BKPZKGSDIMLTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-10-3-4-12(8-16(10)29(21,26)27)24-18-22-9-14(20)17(25-18)23-11-5-6-15(28-2)13(19)7-11/h3-9H,1-2H3,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 437.88 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25187810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).