N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide

C28H33FN2O5S2 — CID 71666835

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C28H33FN2O5S2/c29-21-8-11-23(12-9-21)38(35,36)31-25-13-10-22(30-27(32)20-4-2-1-3-5-20)18-24(25)28(26(31)19-6-7-19)14-16-37(33,34)17-15-28/h8-13,18-20,26H,1-7,14-17H2,(H,30,32)
InChIKeyZWCYUPVXOQUJKM-UHFFFAOYSA-N
MW560.71 g/mol
LogP4.78
Rot. Bonds5

About N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide (PubChem CID 71666835) has the molecular formula C28H33FN2O5S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide
PubChem CID71666835
Molecular FormulaC28H33FN2O5S2
Molecular Weight560.71 g/mol
Exact Mass560.18
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C28H33FN2O5S2/c29-21-8-11-23(12-9-21)38(35,36)31-25-13-10-22(30-27(32)20-4-2-1-3-5-20)18-24(25)28(26(31)19-6-7-19)14-16-37(33,34)17-15-28/h8-13,18-20,26H,1-7,14-17H2,(H,30,32)
InChIKeyZWCYUPVXOQUJKM-UHFFFAOYSA-N
XLogP4.78
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide
CID 118877180
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
CID 118167702
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71665933
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-1,3-oxazole-4-carboxamide
CID 118179229
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179044
2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid
CID 118146663
methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667545
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide (CID 71666835) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide is O=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide?
The InChIKey is ZWCYUPVXOQUJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S2/c29-21-8-11-23(12-9-21)38(35,36)31-25-13-10-22(30-27(32)20-4-2-1-3-5-20)18-24(25)28(26(31)19-6-7-19)14-16-37(33,34)17-15-28/h8-13,18-20,26H,1-7,14-17H2,(H,30,32).
What are the key properties of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide?
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide has a molecular weight of 560.71 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 71666835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).