N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide

C23H30N6O4S2 — CID 123974641

About N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide

N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide (PubChem CID 123974641) has the molecular formula C23H30N6O4S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
• PubChem CID: 123974641
• Molecular Formula: C23H30N6O4S2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
• SMILES: C=NS(=O)(=O)c1ccc(CCNS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1
• InChI: InChI=1S/C23H30N6O4S2/c1-24-35(32,33)20-9-5-17(6-10-20)11-14-28-34(30,31)15-18-3-7-19(8-4-18)29(2)23-21-12-13-25-22(21)26-16-27-23/h5-6,9-10,12-13,16,18-19,28H,1,3-4,7-8,11,14-15H2,2H3,(H,25,26,27)
• InChIKey: DDSTXVZVCACRGJ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 137.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide?

The IUPAC name of N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide (CID 123974641) is N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide.

What is the SMILES notation for N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide?

The canonical SMILES for N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide is C=NS(=O)(=O)c1ccc(CCNS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1.

What is the InChIKey of N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide?

The InChIKey is DDSTXVZVCACRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S2/c1-24-35(32,33)20-9-5-17(6-10-20)11-14-28-34(30,31)15-18-3-7-19(8-4-18)29(2)23-21-12-13-25-22(21)26-16-27-23/h5-6,9-10,12-13,16,18-19,28H,1,3-4,7-8,11,14-15H2,2H3,(H,25,26,27).

What are the key properties of N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide?

N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 518.67 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 123974641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).