tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate

C22H24ClNO5S — CID 102571019

IUPACtert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
SMILESCc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24ClNO5S/c1-14-5-7-15(8-6-14)18-19(30(27,28)17-11-9-16(23)10-12-17)22(18,13-25)24-20(26)29-21(2,3)4/h5-13,18-19H,1-4H3,(H,24,26)
InChIKeyZTHQDXWOPIIDRS-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate (PubChem CID 102571019) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
PubChem CID102571019
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
SMILESCc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24ClNO5S/c1-14-5-7-15(8-6-14)18-19(30(27,28)17-11-9-16(23)10-12-17)22(18,13-25)24-20(26)29-21(2,3)4/h5-13,18-19H,1-4H3,(H,24,26)
InChIKeyZTHQDXWOPIIDRS-UHFFFAOYSA-N
XLogP4.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.05
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-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102571023
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
tert-butyl N-[(1S,2S,3S)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413132
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699
tert-butyl N-[(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropyl]carbamate
CID 124857354
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 124857430
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate (CID 102571019) is tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate is Cc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)C2(C=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate?
The InChIKey is ZTHQDXWOPIIDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S/c1-14-5-7-15(8-6-14)18-19(30(27,28)17-11-9-16(23)10-12-17)22(18,13-25)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-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate has a molecular weight of 449.96 g/mol, XLogP of 4.05, 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-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate is sourced from PubChem (CID 102571019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).