tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate

C22H24FNO5S — CID 102571023

IUPACtert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C2C(c3cccc(F)c3)C2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24FNO5S/c1-14-8-10-17(11-9-14)30(27,28)19-18(15-6-5-7-16(23)12-15)22(19,13-25)24-20(26)29-21(2,3)4/h5-13,18-19H,1-4H3,(H,24,26)
InChIKeyDFBZIDNPIPZLGT-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate

tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate (PubChem CID 102571023) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
PubChem CID102571023
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Nametert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C2C(c3cccc(F)c3)C2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24FNO5S/c1-14-8-10-17(11-9-14)30(27,28)19-18(15-6-5-7-16(23)12-15)22(19,13-25)24-20(26)29-21(2,3)4/h5-13,18-19H,1-4H3,(H,24,26)
InChIKeyDFBZIDNPIPZLGT-UHFFFAOYSA-N
XLogP3.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
CID 129412871
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413132
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747386
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675684
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570368
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate (CID 102571023) is tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate is Cc1ccc(S(=O)(=O)C2C(c3cccc(F)c3)C2(C=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
The InChIKey is DFBZIDNPIPZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-14-8-10-17(11-9-14)30(27,28)19-18(15-6-5-7-16(23)12-15)22(19,13-25)24-20(26)29-21(2,3)4/h5-13,18-19H,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate has a molecular weight of 433.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate is sourced from PubChem (CID 102571023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).