2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide

C32H32Cl3N3O5S2 — CID 75293404

IUPAC2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide
SMILESCCC(CC)(Oc1ccc(Cl)cc1C1CC(=S)NC(c2cc(Cl)ccc2C)C12C(=O)Nc1cc(Cl)ccc12)C(=O)NS(C)(=O)=O
InChIInChI=1S/C32H32Cl3N3O5S2/c1-5-31(6-2,29(39)38-45(4,41)42)43-26-12-10-19(34)14-22(26)24-16-27(44)37-28(21-13-18(33)8-7-17(21)3)32(24)23-11-9-20(35)15-25(23)36-30(32)40/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,40)(H,37,44)(H,38,39)
InChIKeySVXBTNDAJDXACC-UHFFFAOYSA-N
MW709.12 g/mol
LogP7.00
Rot. Bonds8

About 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide

2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide (PubChem CID 75293404) has the molecular formula C32H32Cl3N3O5S2 and a molecular weight of 709.12 g/mol. Its IUPAC name is 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide
PubChem CID75293404
Molecular FormulaC32H32Cl3N3O5S2
Molecular Weight709.12 g/mol
Exact Mass707.08
IUPAC Name2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide
SMILESCCC(CC)(Oc1ccc(Cl)cc1C1CC(=S)NC(c2cc(Cl)ccc2C)C12C(=O)Nc1cc(Cl)ccc12)C(=O)NS(C)(=O)=O
InChIInChI=1S/C32H32Cl3N3O5S2/c1-5-31(6-2,29(39)38-45(4,41)42)43-26-12-10-19(34)14-22(26)24-16-27(44)37-28(21-13-18(33)8-7-17(21)3)32(24)23-11-9-20(35)15-25(23)36-30(32)40/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,40)(H,37,44)(H,38,39)
InChIKeySVXBTNDAJDXACC-UHFFFAOYSA-N
XLogP7.00
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide?
The IUPAC name of 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide (CID 75293404) is 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide.
What is the SMILES notation for 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide?
The canonical SMILES for 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide is CCC(CC)(Oc1ccc(Cl)cc1C1CC(=S)NC(c2cc(Cl)ccc2C)C12C(=O)Nc1cc(Cl)ccc12)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide?
The InChIKey is SVXBTNDAJDXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl3N3O5S2/c1-5-31(6-2,29(39)38-45(4,41)42)43-26-12-10-19(34)14-22(26)24-16-27(44)37-28(21-13-18(33)8-7-17(21)3)32(24)23-11-9-20(35)15-25(23)36-30(32)40/h7-15,24,28H,5-6,16H2,1-4H3,(H,36,40)(H,37,44)(H,38,39).
What are the key properties of 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide?
2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide has a molecular weight of 709.12 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[6-chloro-2'-(5-chloro-2-methylphenyl)-2-oxo-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide is sourced from PubChem (CID 75293404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).