tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate

C27H33FN2O6S — CID 66695911

IUPACtert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCc1c(C(COCCO)NC(=O)OC(C)(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H33FN2O6S/c1-18-23(24(17-35-15-14-31)29-26(32)36-27(2,3)4)16-25(30(18)21-10-8-20(28)9-11-21)19-6-12-22(13-7-19)37(5,33)34/h6-13,16,24,31H,14-15,17H2,1-5H3,(H,29,32)
InChIKeyVOUKHVXZQCKAOC-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.57
Rot. Bonds9

About tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate

tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 66695911) has the molecular formula C27H33FN2O6S and a molecular weight of 532.63 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate
PubChem CID66695911
Molecular FormulaC27H33FN2O6S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC Nametert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate
SMILESCc1c(C(COCCO)NC(=O)OC(C)(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H33FN2O6S/c1-18-23(24(17-35-15-14-31)29-26(32)36-27(2,3)4)16-25(30(18)21-10-8-20(28)9-11-21)19-6-12-22(13-7-19)37(5,33)34/h6-13,16,24,31H,14-15,17H2,1-5H3,(H,29,32)
InChIKeyVOUKHVXZQCKAOC-UHFFFAOYSA-N
XLogP4.57
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate (CID 66695911) is tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate is Cc1c(C(COCCO)NC(=O)OC(C)(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate?
The InChIKey is VOUKHVXZQCKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O6S/c1-18-23(24(17-35-15-14-31)29-26(32)36-27(2,3)4)16-25(30(18)21-10-8-20(28)9-11-21)19-6-12-22(13-7-19)37(5,33)34/h6-13,16,24,31H,14-15,17H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate?
tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 532.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 66695911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).