2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide

C28H28FN3O5S2 — CID 71666685

IUPAC2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O5S2/c29-21-7-9-23(10-8-21)39(36,37)32-25-11-6-20(27(33)31-18-22-3-1-2-14-30-22)17-24(25)28(26(32)19-4-5-19)12-15-38(34,35)16-13-28/h1-3,6-11,14,17,19,26H,4-5,12-13,15-16,18H2,(H,31,33)
InChIKeyRAWFVNIRSAYYCM-UHFFFAOYSA-N
MW569.68 g/mol
LogP3.58
Rot. Bonds6

About 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666685) has the molecular formula C28H28FN3O5S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71666685
Molecular FormulaC28H28FN3O5S2
Molecular Weight569.68 g/mol
Exact Mass569.15
IUPAC Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O5S2/c29-21-7-9-23(10-8-21)39(36,37)32-25-11-6-20(27(33)31-18-22-3-1-2-14-30-22)17-24(25)28(26(32)19-4-5-19)12-15-38(34,35)16-13-28/h1-3,6-11,14,17,19,26H,4-5,12-13,15-16,18H2,(H,31,33)
InChIKeyRAWFVNIRSAYYCM-UHFFFAOYSA-N
XLogP3.58
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bay-784
CID 85469632
N-cyclopropylsulfonyl-1-[(2-fluoro-5-methylsulfonyl-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132489
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonyl-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132933
N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71623059
N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666542
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[5-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71668147
1-(3-cyanophenyl)sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86274853
N-[[5-chloro-3-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275342
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275343
N-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)methyl)-2-cyclopropyl-1-((4-fluorophenyl)sulfonyl)-2',3',5',6'-tetrahydrospiro[indoline-3,4'-thiopyran]-5-carboxamide 1',1'-dioxide
CID 86275345
1-(4-chlorophenyl)sulfonyl-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275573
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162647697

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666685) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ccccn1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is RAWFVNIRSAYYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S2/c29-21-7-9-23(10-8-21)39(36,37)32-25-11-6-20(27(33)31-18-22-3-1-2-14-30-22)17-24(25)28(26(32)19-4-5-19)12-15-38(34,35)16-13-28/h1-3,6-11,14,17,19,26H,4-5,12-13,15-16,18H2,(H,31,33).
What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 569.68 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).