1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide

C18H27NO3S — CID 56819335

IUPAC1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C(=O)NCCCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)14-6-8-15(9-7-14)18(10-11-18)16(20)19-12-5-13-23(4,21)22/h6-9H,5,10-13H2,1-4H3,(H,19,20)
InChIKeyUNIJUPUAROMARQ-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.57
Rot. Bonds6

About 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide

1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide (PubChem CID 56819335) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide
PubChem CID56819335
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C(=O)NCCCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)14-6-8-15(9-7-14)18(10-11-18)16(20)19-12-5-13-23(4,21)22/h6-9H,5,10-13H2,1-4H3,(H,19,20)
InChIKeyUNIJUPUAROMARQ-UHFFFAOYSA-N
XLogP2.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide (CID 56819335) is 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2(C(=O)NCCCS(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide?
The InChIKey is UNIJUPUAROMARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)14-6-8-15(9-7-14)18(10-11-18)16(20)19-12-5-13-23(4,21)22/h6-9H,5,10-13H2,1-4H3,(H,19,20).
What are the key properties of 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide?
1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-(3-methylsulfonylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56819335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).