4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

C24H29Cl2N2O4S- — CID 69181280

IUPAC4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(CCc3cccc(Cl)c3Cl)S(=O)[O-])cc2)CC1
InChIInChI=1S/C24H30Cl2N2O4S/c1-24(2,3)32-23(29)27-14-11-18(12-15-27)17-7-9-20(10-8-17)28(33(30)31)16-13-19-5-4-6-21(25)22(19)26/h4-10,18H,11-16H2,1-3H3,(H,30,31)/p-1
InChIKeyUVVKNXKUTXTODT-UHFFFAOYSA-M
MW512.48 g/mol
LogP5.95
Rot. Bonds6

About 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (PubChem CID 69181280) has the molecular formula C24H29Cl2N2O4S- and a molecular weight of 512.48 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.

Molecular Properties

Compound Name4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
PubChem CID69181280
Molecular FormulaC24H29Cl2N2O4S-
Molecular Weight512.48 g/mol
Exact Mass511.12
IUPAC Name4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(CCc3cccc(Cl)c3Cl)S(=O)[O-])cc2)CC1
InChIInChI=1S/C24H30Cl2N2O4S/c1-24(2,3)32-23(29)27-14-11-18(12-15-27)17-7-9-20(10-8-17)28(33(30)31)16-13-19-5-4-6-21(25)22(19)26/h4-10,18H,11-16H2,1-3H3,(H,30,31)/p-1
InChIKeyUVVKNXKUTXTODT-UHFFFAOYSA-M
XLogP5.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The IUPAC name of 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (CID 69181280) is 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.
What is the SMILES notation for 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The canonical SMILES for 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is CC(C)(C)OC(=O)N1CCC(c2ccc(N(CCc3cccc(Cl)c3Cl)S(=O)[O-])cc2)CC1.
What is the InChIKey of 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The InChIKey is UVVKNXKUTXTODT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30Cl2N2O4S/c1-24(2,3)32-23(29)27-14-11-18(12-15-27)17-7-9-20(10-8-17)28(33(30)31)16-13-19-5-4-6-21(25)22(19)26/h4-10,18H,11-16H2,1-3H3,(H,30,31)/p-1.
What are the key properties of 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine has a molecular weight of 512.48 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dichlorophenyl)ethyl-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is sourced from PubChem (CID 69181280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).