(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one

C19H17Cl2NO4S — CID 99903426

IUPAC(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCc1cc(S(=O)(=O)N2CCC[C@]3(C2)OC(=O)c2ccccc23)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO4S/c1-12-9-17(16(21)10-15(12)20)27(24,25)22-8-4-7-19(11-22)14-6-3-2-5-13(14)18(23)26-19/h2-3,5-6,9-10H,4,7-8,11H2,1H3/t19-/m1/s1
InChIKeyYTSWUMNACBWALM-LJQANCHMSA-N
MW426.32 g/mol
LogP4.15
Rot. Bonds2

About (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one

(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 99903426) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID99903426
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCc1cc(S(=O)(=O)N2CCC[C@]3(C2)OC(=O)c2ccccc23)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO4S/c1-12-9-17(16(21)10-15(12)20)27(24,25)22-8-4-7-19(11-22)14-6-3-2-5-13(14)18(23)26-19/h2-3,5-6,9-10H,4,7-8,11H2,1H3/t19-/m1/s1
InChIKeyYTSWUMNACBWALM-LJQANCHMSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1'-(3-chloro-4-fluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99883028
1'-ethylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618742
1'-(3,4-difluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618769
1'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 121142477
1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618746
1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 72719207
1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618368
1'-(4-pyrrolidin-1-ylsulfonylbenzoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618692
9-(2,4-dichloro-5-methylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3774926
4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618382
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one (CID 99903426) is (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one is Cc1cc(S(=O)(=O)N2CCC[C@]3(C2)OC(=O)c2ccccc23)c(Cl)cc1Cl.
What is the InChIKey of (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is YTSWUMNACBWALM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17Cl2NO4S/c1-12-9-17(16(21)10-15(12)20)27(24,25)22-8-4-7-19(11-22)14-6-3-2-5-13(14)18(23)26-19/h2-3,5-6,9-10H,4,7-8,11H2,1H3/t19-/m1/s1.
What are the key properties of (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 426.32 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 99903426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).