4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid

C21H34N2O6S — CID 175192025

IUPAC4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCN2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H34N2O6S/c1-16-5-6-19(30(25,26)27)17(15-16)9-13-28-14-12-23-10-7-18(8-11-23)22-20(24)29-21(2,3)4/h5-6,15,18H,7-14H2,1-4H3,(H,22,24)(H,25,26,27)
InChIKeyNUQKQFHKPNKPGK-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.79
Rot. Bonds8

About 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid

4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid (PubChem CID 175192025) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid
PubChem CID175192025
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Name4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCN2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H34N2O6S/c1-16-5-6-19(30(25,26)27)17(15-16)9-13-28-14-12-23-10-7-18(8-11-23)22-20(24)29-21(2,3)4/h5-6,15,18H,7-14H2,1-4H3,(H,22,24)(H,25,26,27)
InChIKeyNUQKQFHKPNKPGK-UHFFFAOYSA-N
XLogP2.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
tert-butyl N-[1-[2-(2-prop-2-ynoxyethoxy)ethyl]piperidin-4-yl]carbamate
CID 177054515
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 171637403
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 163510455
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)
CID 10189773

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid (CID 175192025) is 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCN2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid?
The InChIKey is NUQKQFHKPNKPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-16-5-6-19(30(25,26)27)17(15-16)9-13-28-14-12-23-10-7-18(8-11-23)22-20(24)29-21(2,3)4/h5-6,15,18H,7-14H2,1-4H3,(H,22,24)(H,25,26,27).
What are the key properties of 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid?
4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 442.58 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 175192025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).