2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

C30H28F5N3O6S2 — CID 71666547

IUPAC2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C30H28F5N3O6S2/c31-28(32)44-20-3-1-4-21(16-20)46(42,43)38-25-9-8-19(27(39)37-17-24-22(30(33,34)35)5-2-12-36-24)15-23(25)29(26(38)18-6-7-18)10-13-45(40,41)14-11-29/h1-5,8-9,12,15-16,18,26,28H,6-7,10-11,13-14,17H2,(H,37,39)
InChIKeyVXUKOTSWURLLLA-UHFFFAOYSA-N
MW685.69 g/mol
LogP5.07
Rot. Bonds8

About 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666547) has the molecular formula C30H28F5N3O6S2 and a molecular weight of 685.69 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71666547
Molecular FormulaC30H28F5N3O6S2
Molecular Weight685.69 g/mol
Exact Mass685.13
IUPAC Name2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C30H28F5N3O6S2/c31-28(32)44-20-3-1-4-21(16-20)46(42,43)38-25-9-8-19(27(39)37-17-24-22(30(33,34)35)5-2-12-36-24)15-23(25)29(26(38)18-6-7-18)10-13-45(40,41)14-11-29/h1-5,8-9,12,15-16,18,26,28H,6-7,10-11,13-14,17H2,(H,37,39)
InChIKeyVXUKOTSWURLLLA-UHFFFAOYSA-N
XLogP5.07
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666547) is 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is VXUKOTSWURLLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N3O6S2/c31-28(32)44-20-3-1-4-21(16-20)46(42,43)38-25-9-8-19(27(39)37-17-24-22(30(33,34)35)5-2-12-36-24)15-23(25)29(26(38)18-6-7-18)10-13-45(40,41)14-11-29/h1-5,8-9,12,15-16,18,26,28H,6-7,10-11,13-14,17H2,(H,37,39).
What are the key properties of 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 685.69 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).