N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C29H30N8O3S2 — CID 58497279

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 58497279) has the molecular formula C29H30N8O3S2 and a molecular weight of 602.75 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 58497279
• Molecular Formula: C29H30N8O3S2
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.19
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(CC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C)cc6)c45)CC3)cc2)s1
• InChI: InChI=1S/C29H30N8O3S2/c1-3-24-33-34-29(41-24)35-42(39,40)22-10-6-20(7-11-22)16-25(38)36-12-14-37(15-13-36)28-26-23(17-30-27(26)31-18-32-28)21-8-4-19(2)5-9-21/h4-11,17-18H,3,12-16H2,1-2H3,(H,34,35)(H,30,31,32)
• InChIKey: SWPFTDCCQUFHBK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 58497279) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(CC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C)cc6)c45)CC3)cc2)s1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is SWPFTDCCQUFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S2/c1-3-24-33-34-29(41-24)35-42(39,40)22-10-6-20(7-11-22)16-25(38)36-12-14-37(15-13-36)28-26-23(17-30-27(26)31-18-32-28)21-8-4-19(2)5-9-21/h4-11,17-18H,3,12-16H2,1-2H3,(H,34,35)(H,30,31,32).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 602.75 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 58497279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).