4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine

C23H29N2O5S- — CID 126506044

IUPAC4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine
SMILESCOC(=O)c1ccc(CN(CCc2ccccc2N2CCC(CO)CC2)S(=O)[O-])cc1
InChIInChI=1S/C23H30N2O5S/c1-30-23(27)21-8-6-18(7-9-21)16-25(31(28)29)15-12-20-4-2-3-5-22(20)24-13-10-19(17-26)11-14-24/h2-9,19,26H,10-17H2,1H3,(H,28,29)/p-1
InChIKeyGWCNCMIQFYFSSR-UHFFFAOYSA-M
MW445.56 g/mol
LogP2.52
Rot. Bonds9

About 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine

4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine (PubChem CID 126506044) has the molecular formula C23H29N2O5S- and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine
PubChem CID126506044
Molecular FormulaC23H29N2O5S-
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine
SMILESCOC(=O)c1ccc(CN(CCc2ccccc2N2CCC(CO)CC2)S(=O)[O-])cc1
InChIInChI=1S/C23H30N2O5S/c1-30-23(27)21-8-6-18(7-9-21)16-25(31(28)29)15-12-20-4-2-3-5-22(20)24-13-10-19(17-26)11-14-24/h2-9,19,26H,10-17H2,1H3,(H,28,29)/p-1
InChIKeyGWCNCMIQFYFSSR-UHFFFAOYSA-M
XLogP2.52
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
3-[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]propan-1-ol
CID 170887594
1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
CID 126506875
methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate
CID 70242362
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60510128
4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole
CID 126508135
1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
CID 175127060
1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine
CID 175126809
[1-[2-(methoxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 64865830
2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
CID 126507977
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine?
The IUPAC name of 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine (CID 126506044) is 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine.
What is the SMILES notation for 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine?
The canonical SMILES for 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine is COC(=O)c1ccc(CN(CCc2ccccc2N2CCC(CO)CC2)S(=O)[O-])cc1.
What is the InChIKey of 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine?
The InChIKey is GWCNCMIQFYFSSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N2O5S/c1-30-23(27)21-8-6-18(7-9-21)16-25(31(28)29)15-12-20-4-2-3-5-22(20)24-13-10-19(17-26)11-14-24/h2-9,19,26H,10-17H2,1H3,(H,28,29)/p-1.
What are the key properties of 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine?
4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine has a molecular weight of 445.56 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine is sourced from PubChem (CID 126506044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).