N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide

C21H15F3N4O4S — CID 44512163

IUPACN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1F
InChIInChI=1S/C21H15F3N4O4S/c1-10-17-12(8-25-21(17)27-9-26-10)20(29)18-13(22)4-5-15(19(18)24)28-33(30,31)11-3-6-16(32-2)14(23)7-11/h3-9,28H,1-2H3,(H,25,26,27)
InChIKeyMABAIMZGUCLCLC-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.72
Rot. Bonds6

About N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 44512163) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID44512163
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1F
InChIInChI=1S/C21H15F3N4O4S/c1-10-17-12(8-25-21(17)27-9-26-10)20(29)18-13(22)4-5-15(19(18)24)28-33(30,31)11-3-6-16(32-2)14(23)7-11/h3-9,28H,1-2H3,(H,25,26,27)
InChIKeyMABAIMZGUCLCLC-UHFFFAOYSA-N
XLogP3.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 44512163) is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1F.
What is the InChIKey of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is MABAIMZGUCLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c1-10-17-12(8-25-21(17)27-9-26-10)20(29)18-13(22)4-5-15(19(18)24)28-33(30,31)11-3-6-16(32-2)14(23)7-11/h3-9,28H,1-2H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 476.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 44512163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).