N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide

C20H15ClFN5O3S — CID 67219715

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCn1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C20H15ClFN5O3S/c1-27-9-14(17-19(23)24-10-25-20(17)27)18(28)11-3-2-4-13(7-11)26-31(29,30)16-6-5-12(22)8-15(16)21/h2-10,26H,1H3,(H2,23,24,25)
InChIKeyGXMUPINERMDINY-UHFFFAOYSA-N
MW459.89 g/mol
LogP3.37
Rot. Bonds5

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 67219715) has the molecular formula C20H15ClFN5O3S and a molecular weight of 459.89 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
PubChem CID67219715
Molecular FormulaC20H15ClFN5O3S
Molecular Weight459.89 g/mol
Exact Mass459.06
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCn1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C20H15ClFN5O3S/c1-27-9-14(17-19(23)24-10-25-20(17)27)18(28)11-3-2-4-13(7-11)26-31(29,30)16-6-5-12(22)8-15(16)21/h2-10,26H,1H3,(H2,23,24,25)
InChIKeyGXMUPINERMDINY-UHFFFAOYSA-N
XLogP3.37
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide (CID 67219715) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide is Cn1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3Cl)c2)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is GXMUPINERMDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O3S/c1-27-9-14(17-19(23)24-10-25-20(17)27)18(28)11-3-2-4-13(7-11)26-31(29,30)16-6-5-12(22)8-15(16)21/h2-10,26H,1H3,(H2,23,24,25).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 459.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 67219715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).