N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

C28H26ClF2N3O6S2 — CID 71666548

IUPACN-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(Nc1cncc(Cl)c1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C28H26ClF2N3O6S2/c29-19-13-20(16-32-15-19)33-26(35)18-6-7-24-23(12-18)28(8-10-41(36,37)11-9-28)25(17-4-5-17)34(24)42(38,39)22-3-1-2-21(14-22)40-27(30)31/h1-3,6-7,12-17,25,27H,4-5,8-11H2,(H,33,35)
InChIKeyXVDMTNDBIDKQLE-UHFFFAOYSA-N
MW638.11 g/mol
LogP5.02
Rot. Bonds7

About N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666548) has the molecular formula C28H26ClF2N3O6S2 and a molecular weight of 638.11 g/mol. Its IUPAC name is N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71666548
Molecular FormulaC28H26ClF2N3O6S2
Molecular Weight638.11 g/mol
Exact Mass637.09
IUPAC NameN-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(Nc1cncc(Cl)c1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C28H26ClF2N3O6S2/c29-19-13-20(16-32-15-19)33-26(35)18-6-7-24-23(12-18)28(8-10-41(36,37)11-9-28)25(17-4-5-17)34(24)42(38,39)22-3-1-2-21(14-22)40-27(30)31/h1-3,6-7,12-17,25,27H,4-5,8-11H2,(H,33,35)
InChIKeyXVDMTNDBIDKQLE-UHFFFAOYSA-N
XLogP5.02
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.11
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666548) is N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(Nc1cncc(Cl)c1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is XVDMTNDBIDKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O6S2/c29-19-13-20(16-32-15-19)33-26(35)18-6-7-24-23(12-18)28(8-10-41(36,37)11-9-28)25(17-4-5-17)34(24)42(38,39)22-3-1-2-21(14-22)40-27(30)31/h1-3,6-7,12-17,25,27H,4-5,8-11H2,(H,33,35).
What are the key properties of N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 638.11 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3-pyridinyl)-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).