N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane

C60H54F4N12O12S3 — CID 159533750

About N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane (PubChem CID 159533750) has the molecular formula C60H54F4N12O12S3 and a molecular weight of 1307.36 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane
• PubChem CID: 159533750
• Molecular Formula: C60H54F4N12O12S3
• Molecular Weight: 1307.36 g/mol
• Exact Mass: 1306.31
• IUPAC Name: N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane
• SMILES: C.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F.COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C)cc4)c3F)c12.COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3F)c12
• InChI: InChI=1S/C21H16F2N4O4S.C21H17FN4O4S.C17H17FN4O4S.CH4/c1-11-3-5-12(6-4-11)32(29,30)27-15-8-7-14(22)17(18(15)23)19(28)13-9-24-20-16(13)21(31-2)26-10-25-20;1-12-6-8-13(9-7-12)31(28,29)26-16-5-3-4-14(18(16)22)19(27)15-10-23-20-17(15)21(30-2)25-11-24-20;1-3-7-27(24,25)22-12-6-4-5-10(14(12)18)15(23)11-8-19-16-13(11)17(26-2)21-9-20-16;/h3-10,27H,1-2H3,(H,24,25,26);3-11,26H,1-2H3,(H,23,24,25);4-6,8-9,22H,3,7H2,1-2H3,(H,19,20,21);1H4
• InChIKey: MDIGNSCTHWXMLI-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 342.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.36
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane?

The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane (CID 159533750) is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane.

What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane?

The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane is C.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F.COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C)cc4)c3F)c12.COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(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-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane?

The InChIKey is MDIGNSCTHWXMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O4S.C21H17FN4O4S.C17H17FN4O4S.CH4/c1-11-3-5-12(6-4-11)32(29,30)27-15-8-7-14(22)17(18(15)23)19(28)13-9-24-20-16(13)21(31-2)26-10-25-20;1-12-6-8-13(9-7-12)31(28,29)26-16-5-3-4-14(18(16)22)19(27)15-10-23-20-17(15)21(30-2)25-11-24-20;1-3-7-27(24,25)22-12-6-4-5-10(14(12)18)15(23)11-8-19-16-13(11)17(26-2)21-9-20-16;/h3-10,27H,1-2H3,(H,24,25,26);3-11,26H,1-2H3,(H,23,24,25);4-6,8-9,22H,3,7H2,1-2H3,(H,19,20,21);1H4.

What are the key properties of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane?

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane has a molecular weight of 1307.36 g/mol, XLogP of 10.16, 19 rotatable bonds, 6 hydrogen bond donors, and 18 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-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]propane-1-sulfonamide;methane is sourced from PubChem (CID 159533750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).