3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C24H21ClFN5O3S — CID 122287142

IUPAC3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)n2)cc1
InChIInChI=1S/C24H21ClFN5O3S/c1-15-13-23(28-16-7-9-19(34-2)10-8-16)30-24(27-15)29-17-3-5-18(6-4-17)31-35(32,33)20-11-12-22(26)21(25)14-20/h3-14,31H,1-2H3,(H2,27,28,29,30)
InChIKeyNSWDPSKSUDGOBG-UHFFFAOYSA-N
MW513.98 g/mol
LogP5.87
Rot. Bonds8

About 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122287142) has the molecular formula C24H21ClFN5O3S and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID122287142
Molecular FormulaC24H21ClFN5O3S
Molecular Weight513.98 g/mol
Exact Mass513.10
IUPAC Name3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)n2)cc1
InChIInChI=1S/C24H21ClFN5O3S/c1-15-13-23(28-16-7-9-19(34-2)10-8-16)30-24(27-15)29-17-3-5-18(6-4-17)31-35(32,33)20-11-12-22(26)21(25)14-20/h3-14,31H,1-2H3,(H2,27,28,29,30)
InChIKeyNSWDPSKSUDGOBG-UHFFFAOYSA-N
XLogP5.87
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122287168
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
4-N-(3,4-dichlorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930759
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122287141
3-chloro-4-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 5089325
2-N-(3-chloro-4-fluorophenyl)-4-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918492
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 122287142) is 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)n2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is NSWDPSKSUDGOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3S/c1-15-13-23(28-16-7-9-19(34-2)10-8-16)30-24(27-15)29-17-3-5-18(6-4-17)31-35(32,33)20-11-12-22(26)21(25)14-20/h3-14,31H,1-2H3,(H2,27,28,29,30).
What are the key properties of 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 513.98 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122287142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).