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

C23H20F2N4O4S — CID 53238435

IUPACN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c12
InChIInChI=1S/C23H20F2N4O4S/c1-12(2)13-4-6-14(7-5-13)34(31,32)29-17-9-8-16(24)19(20(17)25)21(30)15-10-26-22-18(15)23(33-3)28-11-27-22/h4-12,29H,1-3H3,(H,26,27,28)
InChIKeyLSUINUMCDVVIOG-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.40
Rot. Bonds7

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

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 53238435) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID53238435
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(C)C)cc4)c3F)c12
InChIInChI=1S/C23H20F2N4O4S/c1-12(2)13-4-6-14(7-5-13)34(31,32)29-17-9-8-16(24)19(20(17)25)21(30)15-10-26-22-18(15)23(33-3)28-11-27-22/h4-12,29H,1-3H3,(H,26,27,28)
InChIKeyLSUINUMCDVVIOG-UHFFFAOYSA-N
XLogP4.40
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.40
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-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide (CID 53238435) is N-[2,4-difluoro-3-(4-methoxy-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-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide is COc1ncnc2[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-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is LSUINUMCDVVIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-12(2)13-4-6-14(7-5-13)34(31,32)29-17-9-8-16(24)19(20(17)25)21(30)15-10-26-22-18(15)23(33-3)28-11-27-22/h4-12,29H,1-3H3,(H,26,27,28).
What are the key properties of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 486.50 g/mol, XLogP of 4.40, 7 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-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 53238435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).