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

C26H29NO6S — CID 87296759

IUPAC[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(NC(=O)OC(C)(C)C)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29NO6S/c1-19-10-16-23(17-11-19)34(29,30)33-22-14-12-21(13-15-22)24(27-25(28)32-26(2,3)4)31-18-20-8-6-5-7-9-20/h5-17,24H,18H2,1-4H3,(H,27,28)
InChIKeyHAHFINFRAPRCGO-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.50
Rot. Bonds8

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

[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87296759) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID87296759
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(NC(=O)OC(C)(C)C)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29NO6S/c1-19-10-16-23(17-11-19)34(29,30)33-22-14-12-21(13-15-22)24(27-25(28)32-26(2,3)4)31-18-20-8-6-5-7-9-20/h5-17,24H,18H2,1-4H3,(H,27,28)
InChIKeyHAHFINFRAPRCGO-UHFFFAOYSA-N
XLogP5.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.50
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
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
CID 87297750
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate
CID 54756708
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate (CID 87296759) is [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(NC(=O)OC(C)(C)C)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is HAHFINFRAPRCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-19-10-16-23(17-11-19)34(29,30)33-22-14-12-21(13-15-22)24(27-25(28)32-26(2,3)4)31-18-20-8-6-5-7-9-20/h5-17,24H,18H2,1-4H3,(H,27,28).
What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate?
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 483.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87296759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).