tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate

C30H35ClN2O6S — CID 69321552

IUPACtert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
SMILESCCS(=O)(=O)NCc1cc(CC(=O)OC(C)(C)C)ccc1Oc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H35ClN2O6S/c1-5-40(36,37)33-20-24-18-22(19-28(34)39-30(2,3)4)8-15-27(24)38-26-13-9-23(10-14-26)29(35)32-17-16-21-6-11-25(31)12-7-21/h6-15,18,33H,5,16-17,19-20H2,1-4H3,(H,32,35)
InChIKeyGIXRVGVXEJSUDV-UHFFFAOYSA-N
MW587.14 g/mol
LogP5.43
Rot. Bonds12

About tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate

tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate (PubChem CID 69321552) has the molecular formula C30H35ClN2O6S and a molecular weight of 587.14 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
PubChem CID69321552
Molecular FormulaC30H35ClN2O6S
Molecular Weight587.14 g/mol
Exact Mass586.19
IUPAC Nametert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
SMILESCCS(=O)(=O)NCc1cc(CC(=O)OC(C)(C)C)ccc1Oc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H35ClN2O6S/c1-5-40(36,37)33-20-24-18-22(19-28(34)39-30(2,3)4)8-15-27(24)38-26-13-9-23(10-14-26)29(35)32-17-16-21-6-11-25(31)12-7-21/h6-15,18,33H,5,16-17,19-20H2,1-4H3,(H,32,35)
InChIKeyGIXRVGVXEJSUDV-UHFFFAOYSA-N
XLogP5.43
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
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2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
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2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate (CID 69321552) is tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate is CCS(=O)(=O)NCc1cc(CC(=O)OC(C)(C)C)ccc1Oc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate?
The InChIKey is GIXRVGVXEJSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O6S/c1-5-40(36,37)33-20-24-18-22(19-28(34)39-30(2,3)4)8-15-27(24)38-26-13-9-23(10-14-26)29(35)32-17-16-21-6-11-25(31)12-7-21/h6-15,18,33H,5,16-17,19-20H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate?
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate has a molecular weight of 587.14 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate is sourced from PubChem (CID 69321552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).