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

C23H20F2N4O3S — CID 53238436

IUPACN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c12
InChIInChI=1S/C23H20F2N4O3S/c1-12(2)14-4-6-15(7-5-14)33(31,32)29-18-9-8-17(24)20(21(18)25)22(30)16-10-26-23-19(16)13(3)27-11-28-23/h4-12,29H,1-3H3,(H,26,27,28)
InChIKeySBOWWRAEFKKHTA-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.70
Rot. Bonds6

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

N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 53238436) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID53238436
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c12
InChIInChI=1S/C23H20F2N4O3S/c1-12(2)14-4-6-15(7-5-14)33(31,32)29-18-9-8-17(24)20(21(18)25)22(30)16-10-26-23-19(16)13(3)27-11-28-23/h4-12,29H,1-3H3,(H,26,27,28)
InChIKeySBOWWRAEFKKHTA-UHFFFAOYSA-N
XLogP4.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide (CID 53238436) is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide is Cc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c12.
What is the InChIKey of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is SBOWWRAEFKKHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-12(2)14-4-6-15(7-5-14)33(31,32)29-18-9-8-17(24)20(21(18)25)22(30)16-10-26-23-19(16)13(3)27-11-28-23/h4-12,29H,1-3H3,(H,26,27,28).
What are the key properties of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 470.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 53238436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).