(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide

C21H21BrFNO4S2 — CID 118877180

IUPAC(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide
SMILESO=S1(=O)CCC2(CC1)c1cc(Br)ccc1N(S(=O)(=O)c1ccc(F)cc1)[C@@H]2C1CC1
InChIInChI=1S/C21H21BrFNO4S2/c22-15-3-8-19-18(13-15)21(9-11-29(25,26)12-10-21)20(14-1-2-14)24(19)30(27,28)17-6-4-16(23)5-7-17/h3-8,13-14,20H,1-2,9-12H2/t20-/m1/s1
InChIKeyWDJJBCWYMCOOAM-HXUWFJFHSA-N
MW514.44 g/mol
LogP4.02
Rot. Bonds3

About (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide

(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide (PubChem CID 118877180) has the molecular formula C21H21BrFNO4S2 and a molecular weight of 514.44 g/mol. Its IUPAC name is (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide.

Molecular Properties

Compound Name(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide
PubChem CID118877180
Molecular FormulaC21H21BrFNO4S2
Molecular Weight514.44 g/mol
Exact Mass513.01
IUPAC Name(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide
SMILESO=S1(=O)CCC2(CC1)c1cc(Br)ccc1N(S(=O)(=O)c1ccc(F)cc1)[C@@H]2C1CC1
InChIInChI=1S/C21H21BrFNO4S2/c22-15-3-8-19-18(13-15)21(9-11-29(25,26)12-10-21)20(14-1-2-14)24(19)30(27,28)17-6-4-16(23)5-7-17/h3-8,13-14,20H,1-2,9-12H2/t20-/m1/s1
InChIKeyWDJJBCWYMCOOAM-HXUWFJFHSA-N
XLogP4.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide with MolForge

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Related Compounds

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide
CID 71666835
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71665933
2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid
CID 118146663
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179044
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559
2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112879
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-1,3-oxazole-4-carboxamide
CID 118179229
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179055
1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179114
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681

Frequently Asked Questions

What is the IUPAC name of (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide?
The IUPAC name of (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide (CID 118877180) is (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide.
What is the SMILES notation for (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide?
The canonical SMILES for (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide is O=S1(=O)CCC2(CC1)c1cc(Br)ccc1N(S(=O)(=O)c1ccc(F)cc1)[C@@H]2C1CC1.
What is the InChIKey of (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide?
The InChIKey is WDJJBCWYMCOOAM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21BrFNO4S2/c22-15-3-8-19-18(13-15)21(9-11-29(25,26)12-10-21)20(14-1-2-14)24(19)30(27,28)17-6-4-16(23)5-7-17/h3-8,13-14,20H,1-2,9-12H2/t20-/m1/s1.
What are the key properties of (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide?
(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide has a molecular weight of 514.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide is sourced from PubChem (CID 118877180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).