N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide

C12H18N2O2S — CID 64987899

IUPACN-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide
SMILESCC(NS(=O)(=O)CC1CC1)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O2S/c1-9(11-4-6-12(13)7-5-11)14-17(15,16)8-10-2-3-10/h4-7,9-10,14H,2-3,8,13H2,1H3
InChIKeyXTSZTRJOGHEIBX-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.66
Rot. Bonds5

About N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide

N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 64987899) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID64987899
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide
SMILESCC(NS(=O)(=O)CC1CC1)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O2S/c1-9(11-4-6-12(13)7-5-11)14-17(15,16)8-10-2-3-10/h4-7,9-10,14H,2-3,8,13H2,1H3
InChIKeyXTSZTRJOGHEIBX-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide (CID 64987899) is N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide is CC(NS(=O)(=O)CC1CC1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is XTSZTRJOGHEIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(11-4-6-12(13)7-5-11)14-17(15,16)8-10-2-3-10/h4-7,9-10,14H,2-3,8,13H2,1H3.
What are the key properties of N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide?
N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 254.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 64987899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).