[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate

C21H27NO6S — CID 23034069

IUPAC[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOC(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6S/c1-15-6-12-18(13-7-15)29(24,25)28-17-10-8-16(9-11-17)14-19(26-5)22-20(23)27-21(2,3)4/h6-13,19H,14H2,1-5H3,(H,22,23)
InChIKeyMLHOKDYSSNIZFV-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.80
Rot. Bonds7

About [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate

[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 23034069) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID23034069
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOC(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6S/c1-15-6-12-18(13-7-15)29(24,25)28-17-10-8-16(9-11-17)14-19(26-5)22-20(23)27-21(2,3)4/h6-13,19H,14H2,1-5H3,(H,22,23)
InChIKeyMLHOKDYSSNIZFV-UHFFFAOYSA-N
XLogP3.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179

Frequently Asked Questions

What is the IUPAC name of [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate (CID 23034069) is [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate is COC(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is MLHOKDYSSNIZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-15-6-12-18(13-7-15)29(24,25)28-17-10-8-16(9-11-17)14-19(26-5)22-20(23)27-21(2,3)4/h6-13,19H,14H2,1-5H3,(H,22,23).
What are the key properties of [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate?
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 421.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).