N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane

C72H89Cl5N8O8S4 — CID 157336479

About N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane (PubChem CID 157336479) has the molecular formula C72H89Cl5N8O8S4 and a molecular weight of 1500.08 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane
• PubChem CID: 157336479
• Molecular Formula: C72H89Cl5N8O8S4
• Molecular Weight: 1500.08 g/mol
• Exact Mass: 1496.41
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane
• SMILES: CCC(=O)N(C)C[C@@](CCN1CCC2(CC1)c1ccccc1CS2=O)(NC)c1ccc(Cl)c(Cl)c1.CCC(=O)N(C)C[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)N(C)c1ccccc1.CN(C(=O)C(=O)Cl)c1ccccc1.S.S
• InChI: InChI=1S/C36H42Cl2N4O4S.C27H35Cl2N3O2S.C9H8ClNO2.2H2S/c1-5-32(43)39(2)25-35(27-15-16-30(37)31(38)23-27,41(4)34(45)33(44)40(3)28-12-7-6-8-13-28)17-20-42-21-18-36(19-22-42)29-14-10-9-11-26(29)24-47(36)46;1-4-25(33)31(3)19-26(30-2,21-9-10-23(28)24(29)17-21)11-14-32-15-12-27(13-16-32)22-8-6-5-7-20(22)18-35(27)34;1-11(9(13)8(10)12)7-5-3-2-4-6-7;;/h6-16,23H,5,17-22,24-25H2,1-4H3;5-10,17,30H,4,11-16,18-19H2,1-3H3;2-6H,1H3;2*1H2/t35-,47?;26-,35?;;;/m11.../s1
• InChIKey: BFWYZCIGOONEHR-UDMTVKHWSA-N
• XLogP: 12.38
• TPSA: 171.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.08
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane (CID 157336479) is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane is CCC(=O)N(C)C[C@@](CCN1CCC2(CC1)c1ccccc1CS2=O)(NC)c1ccc(Cl)c(Cl)c1.CCC(=O)N(C)C[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)N(C)c1ccccc1.CN(C(=O)C(=O)Cl)c1ccccc1.S.S.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane?

The InChIKey is BFWYZCIGOONEHR-UDMTVKHWSA-N. The full InChI is InChI=1S/C36H42Cl2N4O4S.C27H35Cl2N3O2S.C9H8ClNO2.2H2S/c1-5-32(43)39(2)25-35(27-15-16-30(37)31(38)23-27,41(4)34(45)33(44)40(3)28-12-7-6-8-13-28)17-20-42-21-18-36(19-22-42)29-14-10-9-11-26(29)24-47(36)46;1-4-25(33)31(3)19-26(30-2,21-9-10-23(28)24(29)17-21)11-14-32-15-12-27(13-16-32)22-8-6-5-7-20(22)18-35(27)34;1-11(9(13)8(10)12)7-5-3-2-4-6-7;;/h6-16,23H,5,17-22,24-25H2,1-4H3;5-10,17,30H,4,11-16,18-19H2,1-3H3;2-6H,1H3;2*1H2/t35-,47?;26-,35?;;;/m11.../s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane?

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane has a molecular weight of 1500.08 g/mol, XLogP of 12.38, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylpropanamide;N'-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;2-(N-methylanilino)-2-oxoacetyl chloride;sulfane is sourced from PubChem (CID 157336479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).