tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate

C22H29NO5S — CID 141296202

IUPACtert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate
SMILESCCc1ccc(CS(=O)(=O)c2ccccc2)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO5S/c1-5-18-12-11-17(16-29(25,26)19-9-7-6-8-10-19)15-20(18)27-14-13-23-21(24)28-22(2,3)4/h6-12,15H,5,13-14,16H2,1-4H3,(H,23,24)
InChIKeyDROFVTASFCEWLE-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate

tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate (PubChem CID 141296202) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate
PubChem CID141296202
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Nametert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate
SMILESCCc1ccc(CS(=O)(=O)c2ccccc2)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO5S/c1-5-18-12-11-17(16-29(25,26)19-9-7-6-8-10-19)15-20(18)27-14-13-23-21(24)28-22(2,3)4/h6-12,15H,5,13-14,16H2,1-4H3,(H,23,24)
InChIKeyDROFVTASFCEWLE-UHFFFAOYSA-N
XLogP4.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 67107745
methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
CID 175568199
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(1-ethylnaphthalen-2-yl)oxyethyl]carbamate
CID 86709756
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenylmethoxy-2-pyridinyl]propanoic acid
CID 90963775
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate (CID 141296202) is tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate is CCc1ccc(CS(=O)(=O)c2ccccc2)cc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate?
The InChIKey is DROFVTASFCEWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-5-18-12-11-17(16-29(25,26)19-9-7-6-8-10-19)15-20(18)27-14-13-23-21(24)28-22(2,3)4/h6-12,15H,5,13-14,16H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate?
tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate has a molecular weight of 419.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate is sourced from PubChem (CID 141296202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).