2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine

C22H26Cl2N3O3S- — CID 69185366

IUPAC2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine
SMILESO=C(NCCC1CCCCN1)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C22H27Cl2N3O3S/c23-20-6-3-4-16(21(20)24)12-15-27(31(29)30)19-9-7-17(8-10-19)22(28)26-14-11-18-5-1-2-13-25-18/h3-4,6-10,18,25H,1-2,5,11-15H2,(H,26,28)(H,29,30)/p-1
InChIKeyIGYGJFHIZVTMQG-UHFFFAOYSA-M
MW483.44 g/mol
LogP4.10
Rot. Bonds9

About 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine

2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine (PubChem CID 69185366) has the molecular formula C22H26Cl2N3O3S- and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine.

Molecular Properties

Compound Name2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine
PubChem CID69185366
Molecular FormulaC22H26Cl2N3O3S-
Molecular Weight483.44 g/mol
Exact Mass482.11
IUPAC Name2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine
SMILESO=C(NCCC1CCCCN1)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1
InChIInChI=1S/C22H27Cl2N3O3S/c23-20-6-3-4-16(21(20)24)12-15-27(31(29)30)19-9-7-17(8-10-19)22(28)26-14-11-18-5-1-2-13-25-18/h3-4,6-10,18,25H,1-2,5,11-15H2,(H,26,28)(H,29,30)/p-1
InChIKeyIGYGJFHIZVTMQG-UHFFFAOYSA-M
XLogP4.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]propyl]-2-methylpiperidine
CID 69183487
3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
CID 69181284
3-chloro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 107098372
N-(2-piperidin-2-ylethyl)-1H-pyrrole-2-carboxamide
CID 141085833
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
CID 69492936
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]naphthalene-2-carboxamide
CID 104971760
3-bromo-2-chloro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793555
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 104972064
N-[2-[(2R)-piperidin-2-yl]ethyl]-4-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 126431115
3-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzene-1,3-dicarboxamide
CID 104955014
N-(2-piperidin-2-ylethyl)-3-propan-2-yloxybenzamide
CID 62919974

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine?
The IUPAC name of 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine (CID 69185366) is 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine.
What is the SMILES notation for 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine?
The canonical SMILES for 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine is O=C(NCCC1CCCCN1)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)[O-])cc1.
What is the InChIKey of 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine?
The InChIKey is IGYGJFHIZVTMQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27Cl2N3O3S/c23-20-6-3-4-16(21(20)24)12-15-27(31(29)30)19-9-7-17(8-10-19)22(28)26-14-11-18-5-1-2-13-25-18/h3-4,6-10,18,25H,1-2,5,11-15H2,(H,26,28)(H,29,30)/p-1.
What are the key properties of 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine?
2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine has a molecular weight of 483.44 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]ethyl]piperidine is sourced from PubChem (CID 69185366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).