1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine

C24H30Cl2N3O3S- — CID 69183487

IUPAC1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine
SMILESCC1CCCCN1CCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C24H31Cl2N3O3S/c1-18-6-2-3-15-28(18)16-5-14-27-24(30)20-9-11-21(12-10-20)29(33(31)32)17-13-19-7-4-8-22(25)23(19)26/h4,7-12,18H,2-3,5-6,13-17H2,1H3,(H,27,30)(H,31,32)/p-1
InChIKeyUIXLDIFXERZTGE-UHFFFAOYSA-M
MW511.50 g/mol
LogP4.83
Rot. Bonds10

About 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine

1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine (PubChem CID 69183487) has the molecular formula C24H30Cl2N3O3S- and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine
PubChem CID69183487
Molecular FormulaC24H30Cl2N3O3S-
Molecular Weight511.50 g/mol
Exact Mass510.14
IUPAC Name1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine
SMILESCC1CCCCN1CCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C24H31Cl2N3O3S/c1-18-6-2-3-15-28(18)16-5-14-27-24(30)20-9-11-21(12-10-20)29(33(31)32)17-13-19-7-4-8-22(25)23(19)26/h4,7-12,18H,2-3,5-6,13-17H2,1H3,(H,27,30)(H,31,32)/p-1
InChIKeyUIXLDIFXERZTGE-UHFFFAOYSA-M
XLogP4.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
CID 69183545
2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine
CID 69185366
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-methylsulfonylbenzamide
CID 9473048
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-methylsulfanylbenzamide
CID 9473480
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549
4-cyano-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472553
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-pyrazol-1-ylbenzamide
CID 9473184
4-chloro-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(methylsulfamoyl)benzamide
CID 9473011

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine?
The IUPAC name of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine (CID 69183487) is 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine.
What is the SMILES notation for 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine?
The canonical SMILES for 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine is CC1CCCCN1CCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1.
What is the InChIKey of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine?
The InChIKey is UIXLDIFXERZTGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31Cl2N3O3S/c1-18-6-2-3-15-28(18)16-5-14-27-24(30)20-9-11-21(12-10-20)29(33(31)32)17-13-19-7-4-8-22(25)23(19)26/h4,7-12,18H,2-3,5-6,13-17H2,1H3,(H,27,30)(H,31,32)/p-1.
What are the key properties of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine?
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine has a molecular weight of 511.50 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine is sourced from PubChem (CID 69183487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).