tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate

C15H24N2O5S — CID 167530149

IUPACtert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-8-5-9-21-13-7-6-11(10-12(13)16)23(4,19)20/h6-7,10H,5,8-9,16H2,1-4H3,(H,17,18)
InChIKeyUCBSLDADIONKII-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate

tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate (PubChem CID 167530149) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
PubChem CID167530149
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Nametert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-8-5-9-21-13-7-6-11(10-12(13)16)23(4,19)20/h6-7,10H,5,8-9,16H2,1-4H3,(H,17,18)
InChIKeyUCBSLDADIONKII-UHFFFAOYSA-N
XLogP1.97
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
CID 104932809
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
CID 175568199
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate (CID 167530149) is tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate?
The InChIKey is UCBSLDADIONKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-8-5-9-21-13-7-6-11(10-12(13)16)23(4,19)20/h6-7,10H,5,8-9,16H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate?
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate has a molecular weight of 344.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate is sourced from PubChem (CID 167530149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).