tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate

C27H28F2N4O6S2 — CID 59744370

About tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 59744370) has the molecular formula C27H28F2N4O6S2 and a molecular weight of 606.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
• PubChem CID: 59744370
• Molecular Formula: C27H28F2N4O6S2
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.14
• IUPAC Name: tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C27H28F2N4O6S2/c1-27(2,3)39-26(34)31-15-16-32-40(35,36)19-11-9-18(10-12-19)21-13-14-30-25-22(21)17-23(24(28)29)33(25)41(37,38)20-7-5-4-6-8-20/h4-14,17,24,32H,15-16H2,1-3H3,(H,31,34)
• InChIKey: JCFANUAWWRWNCI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate (CID 59744370) is tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

The InChIKey is JCFANUAWWRWNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O6S2/c1-27(2,3)39-26(34)31-15-16-32-40(35,36)19-11-9-18(10-12-19)21-13-14-30-25-22(21)17-23(24(28)29)33(25)41(37,38)20-7-5-4-6-8-20/h4-14,17,24,32H,15-16H2,1-3H3,(H,31,34).

What are the key properties of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate?

tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 606.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 59744370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).