methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate

C27H26F8N2O7S2 — CID 118217939

About methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate

methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate (PubChem CID 118217939) has the molecular formula C27H26F8N2O7S2 and a molecular weight of 706.63 g/mol. Its IUPAC name is methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate
• PubChem CID: 118217939
• Molecular Formula: C27H26F8N2O7S2
• Molecular Weight: 706.63 g/mol
• Exact Mass: 706.11
• IUPAC Name: methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate
• SMILES: COC(=O)NC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
• InChI: InChI=1S/C27H26F8N2O7S2/c1-44-22(39)36-23(11-14-45(40,41)15-12-23)21(38)37-13-10-24(16-37,46(42,43)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,39)/t24-/m0/s1
• InChIKey: OWNWCGTYQRITOQ-DEOSSOPVSA-N
• XLogP: 4.32
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate?

The IUPAC name of methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate (CID 118217939) is methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate.

What is the SMILES notation for methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate?

The canonical SMILES for methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate is COC(=O)NC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1.

What is the InChIKey of methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate?

The InChIKey is OWNWCGTYQRITOQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F8N2O7S2/c1-44-22(39)36-23(11-14-45(40,41)15-12-23)21(38)37-13-10-24(16-37,46(42,43)20-8-6-19(28)7-9-20)17-2-4-18(5-3-17)25(29,26(30,31)32)27(33,34)35/h2-9H,10-16H2,1H3,(H,36,39)/t24-/m0/s1.

What are the key properties of methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate?

methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate has a molecular weight of 706.63 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate is sourced from PubChem (CID 118217939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).