[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate

C35H39FN2O5S — CID 167783890

IUPAC[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)c1C
InChIInChI=1S/C35H39FN2O5S/c1-22-18-27(35(5,6)7)20-33(24(22)3)44(41,42)37-31-11-9-8-10-29(31)34(40)43-21-32(39)30-19-23(2)38(25(30)4)17-16-26-12-14-28(36)15-13-26/h8-15,18-20,37H,16-17,21H2,1-7H3
InChIKeyKLDDQCUCWWTUDE-UHFFFAOYSA-N
MW618.77 g/mol
LogP7.24
Rot. Bonds10

About [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 167783890) has the molecular formula C35H39FN2O5S and a molecular weight of 618.77 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate
PubChem CID167783890
Molecular FormulaC35H39FN2O5S
Molecular Weight618.77 g/mol
Exact Mass618.26
IUPAC Name[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)c1C
InChIInChI=1S/C35H39FN2O5S/c1-22-18-27(35(5,6)7)20-33(24(22)3)44(41,42)37-31-11-9-8-10-29(31)34(40)43-21-32(39)30-19-23(2)38(25(30)4)17-16-26-12-14-28(36)15-13-26/h8-15,18-20,37H,16-17,21H2,1-7H3
InChIKeyKLDDQCUCWWTUDE-UHFFFAOYSA-N
XLogP7.24
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4312921
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 3545417
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 4966747
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 16530203
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4543493
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 3293999
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
2-oxopropyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569504
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38699897

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate (CID 167783890) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate is Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)c1C.
What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is KLDDQCUCWWTUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O5S/c1-22-18-27(35(5,6)7)20-33(24(22)3)44(41,42)37-31-11-9-8-10-29(31)34(40)43-21-32(39)30-19-23(2)38(25(30)4)17-16-26-12-14-28(36)15-13-26/h8-15,18-20,37H,16-17,21H2,1-7H3.
What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate?
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 618.77 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 167783890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).