N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C23H31N5O4S2 — CID 67074549

About N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 67074549) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• PubChem CID: 67074549
• Molecular Formula: C23H31N5O4S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• SMILES: CNS(=O)(=O)C[C@@H]1CCC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1
• InChI: InChI=1S/C23H31N5O4S2/c1-16-5-8-19(9-6-16)34(31,32)28-12-11-20-22(25-15-26-23(20)28)27(4)21-10-7-18(13-17(21)2)14-33(29,30)24-3/h5-6,8-9,11-12,15,17-18,21,24H,7,10,13-14H2,1-4H3/t17-,18+,21?/m0/s1
• InChIKey: RYEWMLFTIWYVGU-GARIHTGFSA-N
• XLogP: 2.77
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The IUPAC name of N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 67074549) is N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CNS(=O)(=O)C[C@@H]1CCC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1.

What is the InChIKey of N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The InChIKey is RYEWMLFTIWYVGU-GARIHTGFSA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-16-5-8-19(9-6-16)34(31,32)28-12-11-20-22(25-15-26-23(20)28)27(4)21-10-7-18(13-17(21)2)14-33(29,30)24-3/h5-6,8-9,11-12,15,17-18,21,24H,7,10,13-14H2,1-4H3/t17-,18+,21?/m0/s1.

What are the key properties of N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 505.67 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 67074549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).