2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone

C81H114N12O12S3 — CID 158211677

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 158211677) has the molecular formula C81H114N12O12S3 and a molecular weight of 1544.08 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 158211677
• Molecular Formula: C81H114N12O12S3
• Molecular Weight: 1544.08 g/mol
• Exact Mass: 1542.78
• IUPAC Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone
• SMILES: CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1
• InChI: InChI=1S/3C27H38N4O4S/c3*1-26(2,3)22-10-9-19(21(32)17-36(33,34)24-8-6-7-23(28)30-24)25(29-22)31-14-11-20(27(31,4)5)18-12-15-35-16-13-18/h3*6-10,18,20H,11-17H2,1-5H3,(H2,28,30)
• InChIKey: GCDQTJVBDVFIEP-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 346.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.08
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone (CID 158211677) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone is CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.

What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is GCDQTJVBDVFIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H38N4O4S/c3*1-26(2,3)22-10-9-19(21(32)17-36(33,34)24-8-6-7-23(28)30-24)25(29-22)31-14-11-20(27(31,4)5)18-12-15-35-16-13-18/h3*6-10,18,20H,11-17H2,1-5H3,(H2,28,30).

What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 1544.08 g/mol, XLogP of 12.13, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158211677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).