3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide

C31H33Cl4N3O3S — CID 19366985

IUPAC3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H33Cl4N3O3S/c1-36(30(39)23-15-24(32)18-25(33)16-23)19-22(21-7-8-27(34)28(35)17-21)9-12-37-13-10-31(11-14-37)20-38(42(2,40)41)29-6-4-3-5-26(29)31/h3-8,15-18,22H,9-14,19-20H2,1-2H3
InChIKeyZFIGPRIPCGAEAH-UHFFFAOYSA-N
MW669.50 g/mol
LogP7.36
Rot. Bonds8

About 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide

3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide (PubChem CID 19366985) has the molecular formula C31H33Cl4N3O3S and a molecular weight of 669.50 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
PubChem CID19366985
Molecular FormulaC31H33Cl4N3O3S
Molecular Weight669.50 g/mol
Exact Mass667.10
IUPAC Name3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H33Cl4N3O3S/c1-36(30(39)23-15-24(32)18-25(33)16-23)19-22(21-7-8-27(34)28(35)17-21)9-12-37-13-10-31(11-14-37)20-38(42(2,40)41)29-6-4-3-5-26(29)31/h3-8,15-18,22H,9-14,19-20H2,1-2H3
InChIKeyZFIGPRIPCGAEAH-UHFFFAOYSA-N
XLogP7.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.50
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide (CID 19366985) is 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide is CN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
The InChIKey is ZFIGPRIPCGAEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl4N3O3S/c1-36(30(39)23-15-24(32)18-25(33)16-23)19-22(21-7-8-27(34)28(35)17-21)9-12-37-13-10-31(11-14-37)20-38(42(2,40)41)29-6-4-3-5-26(29)31/h3-8,15-18,22H,9-14,19-20H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide has a molecular weight of 669.50 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide is sourced from PubChem (CID 19366985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).