tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate

C20H34N2O8S — CID 177247080

IUPACtert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCOc1cc(S(=O)(=O)CCOCCOCCOCCNC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C20H34N2O8S/c1-20(2,3)30-19(23)22-7-8-27-9-10-28-11-12-29-13-14-31(24,25)16-5-6-17(21)18(15-16)26-4/h5-6,15H,7-14,21H2,1-4H3,(H,22,23)
InChIKeyZMMOQPIQXZKMBJ-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.63
Rot. Bonds14

About tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 177247080) has the molecular formula C20H34N2O8S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID177247080
Molecular FormulaC20H34N2O8S
Molecular Weight462.57 g/mol
Exact Mass462.20
IUPAC Nametert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCOc1cc(S(=O)(=O)CCOCCOCCOCCNC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C20H34N2O8S/c1-20(2,3)30-19(23)22-7-8-27-9-10-28-11-12-29-13-14-31(24,25)16-5-6-17(21)18(15-16)26-4/h5-6,15H,7-14,21H2,1-4H3,(H,22,23)
InChIKeyZMMOQPIQXZKMBJ-UHFFFAOYSA-N
XLogP1.63
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81437876
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
CID 81182090
2-methoxy-4-propylsulfonylaniline
CID 15153318
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 177247080) is tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate is COc1cc(S(=O)(=O)CCOCCOCCOCCNC(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is ZMMOQPIQXZKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O8S/c1-20(2,3)30-19(23)22-7-8-27-9-10-28-11-12-29-13-14-31(24,25)16-5-6-17(21)18(15-16)26-4/h5-6,15H,7-14,21H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 462.57 g/mol, XLogP of 1.63, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 177247080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).