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

C31H34Cl2FN3O3S — CID 18392692

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C31H34Cl2FN3O3S/c1-35(30(38)22-7-10-25(34)11-8-22)20-24(23-9-12-27(32)28(33)19-23)13-16-36-17-14-31(15-18-36)21-37(41(2,39)40)29-6-4-3-5-26(29)31/h3-12,19,24H,13-18,20-21H2,1-2H3/t24-/m1/s1
InChIKeyHTIMAMWHQUQITQ-XMMPIXPASA-N
MW618.60 g/mol
LogP6.19
Rot. Bonds8

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide (PubChem CID 18392692) has the molecular formula C31H34Cl2FN3O3S and a molecular weight of 618.60 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide
PubChem CID18392692
Molecular FormulaC31H34Cl2FN3O3S
Molecular Weight618.60 g/mol
Exact Mass617.17
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C31H34Cl2FN3O3S/c1-35(30(38)22-7-10-25(34)11-8-22)20-24(23-9-12-27(32)28(33)19-23)13-16-36-17-14-31(15-18-36)21-37(41(2,39)40)29-6-4-3-5-26(29)31/h3-12,19,24H,13-18,20-21H2,1-2H3/t24-/m1/s1
InChIKeyHTIMAMWHQUQITQ-XMMPIXPASA-N
XLogP6.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 18392650
N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 18392649
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 19366929
N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 19366917
(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine
CID 18392684
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 67760504
N-[2-(3,4-dichlorophenyl)-4-[1-(2,2-dimethylpropanoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-N,3,5-trimethylbenzamide
CID 19366958
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide
CID 18392632
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 18392640
(2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 18392729
N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 54074425

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide (CID 18392692) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide is CN(C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide?
The InChIKey is HTIMAMWHQUQITQ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34Cl2FN3O3S/c1-35(30(38)22-7-10-25(34)11-8-22)20-24(23-9-12-27(32)28(33)19-23)13-16-36-17-14-31(15-18-36)21-37(41(2,39)40)29-6-4-3-5-26(29)31/h3-12,19,24H,13-18,20-21H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide has a molecular weight of 618.60 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 18392692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).