N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide

C19H14Cl2FN5O2S — CID 138707694

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2F)c2c(N)ncnc21
InChIInChI=1S/C19H14Cl2FN5O2S/c1-27-8-14(16-18(23)24-9-25-19(16)27)13-3-2-4-15(17(13)22)26-30(28,29)12-6-10(20)5-11(21)7-12/h2-9,26H,1H3,(H2,23,24,25)
InChIKeyRACVMHKNGBYQPW-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.46
Rot. Bonds4

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide (PubChem CID 138707694) has the molecular formula C19H14Cl2FN5O2S and a molecular weight of 466.33 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide
PubChem CID138707694
Molecular FormulaC19H14Cl2FN5O2S
Molecular Weight466.33 g/mol
Exact Mass465.02
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2F)c2c(N)ncnc21
InChIInChI=1S/C19H14Cl2FN5O2S/c1-27-8-14(16-18(23)24-9-25-19(16)27)13-3-2-4-15(17(13)22)26-30(28,29)12-6-10(20)5-11(21)7-12/h2-9,26H,1H3,(H2,23,24,25)
InChIKeyRACVMHKNGBYQPW-UHFFFAOYSA-N
XLogP4.46
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide (CID 138707694) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide is Cn1cc(-c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2F)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is RACVMHKNGBYQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN5O2S/c1-27-8-14(16-18(23)24-9-25-19(16)27)13-3-2-4-15(17(13)22)26-30(28,29)12-6-10(20)5-11(21)7-12/h2-9,26H,1H3,(H2,23,24,25).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 466.33 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 138707694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).