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

C28H27ClFN3O5S2 — CID 71623059

IUPACN-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H27ClFN3O5S2/c29-23-2-1-13-31-24(23)17-32-27(34)19-5-10-25-22(16-19)28(11-14-39(35,36)15-12-28)26(18-3-4-18)33(25)40(37,38)21-8-6-20(30)7-9-21/h1-2,5-10,13,16,18,26H,3-4,11-12,14-15,17H2,(H,32,34)
InChIKeyLMGSSYZDNYAASB-UHFFFAOYSA-N
MW604.13 g/mol
LogP4.24
Rot. Bonds6

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

N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71623059) has the molecular formula C28H27ClFN3O5S2 and a molecular weight of 604.13 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71623059
Molecular FormulaC28H27ClFN3O5S2
Molecular Weight604.13 g/mol
Exact Mass603.11
IUPAC NameN-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H27ClFN3O5S2/c29-23-2-1-13-31-24(23)17-32-27(34)19-5-10-25-22(16-19)28(11-14-39(35,36)15-12-28)26(18-3-4-18)33(25)40(37,38)21-8-6-20(30)7-9-21/h1-2,5-10,13,16,18,26H,3-4,11-12,14-15,17H2,(H,32,34)
InChIKeyLMGSSYZDNYAASB-UHFFFAOYSA-N
XLogP4.24
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.13
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bay-784
CID 85469632
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-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666685
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
N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86272223
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
1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118178983
1'-acetyl-N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 162665107

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71623059) is N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is LMGSSYZDNYAASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O5S2/c29-23-2-1-13-31-24(23)17-32-27(34)19-5-10-25-22(16-19)28(11-14-39(35,36)15-12-28)26(18-3-4-18)33(25)40(37,38)21-8-6-20(30)7-9-21/h1-2,5-10,13,16,18,26H,3-4,11-12,14-15,17H2,(H,32,34).
What are the key properties of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 604.13 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71623059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).