2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide

C24H20Cl2FN5O3S2 — CID 143608110

IUPAC2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)c4cccc(Cl)c4Cl)c(F)c3)c(OC)n2)c1
InChIInChI=1S/C24H20Cl2FN5O3S2/c1-35-23-17(13-29-24(31-23)30-15-5-3-6-16(12-15)37(2,28)34)14-9-10-20(19(27)11-14)32-36(33)21-8-4-7-18(25)22(21)26/h3-13,28,32H,1-2H3,(H,29,30,31)
InChIKeyKGWLXLVDRRZPFC-UHFFFAOYSA-N
MW580.49 g/mol
LogP6.51
Rot. Bonds8

About 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide

2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide (PubChem CID 143608110) has the molecular formula C24H20Cl2FN5O3S2 and a molecular weight of 580.49 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide
PubChem CID143608110
Molecular FormulaC24H20Cl2FN5O3S2
Molecular Weight580.49 g/mol
Exact Mass579.04
IUPAC Name2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)c4cccc(Cl)c4Cl)c(F)c3)c(OC)n2)c1
InChIInChI=1S/C24H20Cl2FN5O3S2/c1-35-23-17(13-29-24(31-23)30-15-5-3-6-16(12-15)37(2,28)34)14-9-10-20(19(27)11-14)32-36(33)21-8-4-7-18(25)22(21)26/h3-13,28,32H,1-2H3,(H,29,30,31)
InChIKeyKGWLXLVDRRZPFC-UHFFFAOYSA-N
XLogP6.51
TPSA117.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24996218
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 24992746
4-methoxy-5-(4-methoxyphenyl)-N-phenylpyrimidin-2-amine
CID 70485810
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
5-(2,3-dichlorophenyl)-3-fluoro-2-methoxypyridine
CID 133091081
2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide
CID 142264004
1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 58985540
2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 24995585
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
CID 58985763

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide?
The IUPAC name of 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide (CID 143608110) is 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide.
What is the SMILES notation for 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide?
The canonical SMILES for 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)c4cccc(Cl)c4Cl)c(F)c3)c(OC)n2)c1.
What is the InChIKey of 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide?
The InChIKey is KGWLXLVDRRZPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN5O3S2/c1-35-23-17(13-29-24(31-23)30-15-5-3-6-16(12-15)37(2,28)34)14-9-10-20(19(27)11-14)32-36(33)21-8-4-7-18(25)22(21)26/h3-13,28,32H,1-2H3,(H,29,30,31).
What are the key properties of 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide?
2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide has a molecular weight of 580.49 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 143608110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).