tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate

C23H31NO6S — CID 68837997

IUPACtert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cccc(OCc2ccccc2)c1S(C)(=O)=O
InChIInChI=1S/C23H31NO6S/c1-23(2,3)30-22(25)24-15-8-9-16-28-19-13-10-14-20(21(19)31(4,26)27)29-17-18-11-6-5-7-12-18/h5-7,10-14H,8-9,15-17H2,1-4H3,(H,24,25)
InChIKeyDHWQSSVGSIQILQ-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.35
Rot. Bonds10

About tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate

tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate (PubChem CID 68837997) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
PubChem CID68837997
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Nametert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cccc(OCc2ccccc2)c1S(C)(=O)=O
InChIInChI=1S/C23H31NO6S/c1-23(2,3)30-22(25)24-15-8-9-16-28-19-13-10-14-20(21(19)31(4,26)27)29-17-18-11-6-5-7-12-18/h5-7,10-14H,8-9,15-17H2,1-4H3,(H,24,25)
InChIKeyDHWQSSVGSIQILQ-UHFFFAOYSA-N
XLogP4.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid
CID 90963775
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate (CID 68837997) is tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1cccc(OCc2ccccc2)c1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate?
The InChIKey is DHWQSSVGSIQILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-23(2,3)30-22(25)24-15-8-9-16-28-19-13-10-14-20(21(19)31(4,26)27)29-17-18-11-6-5-7-12-18/h5-7,10-14H,8-9,15-17H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate?
tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate has a molecular weight of 449.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate is sourced from PubChem (CID 68837997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).