N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide

C20H13ClF2N4O3S — CID 58316939

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1
InChIInChI=1S/C20H13ClF2N4O3S/c1-10-2-4-11(5-3-10)31(29,30)27-14-7-6-13(22)16(17(14)23)18(28)12-8-24-20-15(12)19(21)25-9-26-20/h2-9,27H,1H3,(H,24,25,26)
InChIKeyXPPWWMGNCWESCZ-UHFFFAOYSA-N
MW462.87 g/mol
LogP4.23
Rot. Bonds5

About N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide (PubChem CID 58316939) has the molecular formula C20H13ClF2N4O3S and a molecular weight of 462.87 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide
PubChem CID58316939
Molecular FormulaC20H13ClF2N4O3S
Molecular Weight462.87 g/mol
Exact Mass462.04
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1
InChIInChI=1S/C20H13ClF2N4O3S/c1-10-2-4-11(5-3-10)31(29,30)27-14-7-6-13(22)16(17(14)23)18(28)12-8-24-20-15(12)19(21)25-9-26-20/h2-9,27H,1H3,(H,24,25,26)
InChIKeyXPPWWMGNCWESCZ-UHFFFAOYSA-N
XLogP4.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide (CID 58316939) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1.
What is the InChIKey of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide?
The InChIKey is XPPWWMGNCWESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3S/c1-10-2-4-11(5-3-10)31(29,30)27-14-7-6-13(22)16(17(14)23)18(28)12-8-24-20-15(12)19(21)25-9-26-20/h2-9,27H,1H3,(H,24,25,26).
What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 462.87 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58316939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).