N-(2-methylsulfonylethyl)-4-propoxyaniline

C12H19NO3S — CID 62327463

IUPACN-(2-methylsulfonylethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-3-9-16-12-6-4-11(5-7-12)13-8-10-17(2,14)15/h4-7,13H,3,8-10H2,1-2H3
InChIKeyMXLJBJYZEOMDQT-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.93
Rot. Bonds7

About N-(2-methylsulfonylethyl)-4-propoxyaniline

N-(2-methylsulfonylethyl)-4-propoxyaniline (PubChem CID 62327463) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-4-propoxyaniline
PubChem CID62327463
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-(2-methylsulfonylethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-3-9-16-12-6-4-11(5-7-12)13-8-10-17(2,14)15/h4-7,13H,3,8-10H2,1-2H3
InChIKeyMXLJBJYZEOMDQT-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyanilino)ethanesulfonamide
CID 114384994
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-but-3-ynyl-4-propoxyaniline
CID 63655083
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
4-butoxy-N-butylaniline
CID 15112153
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
N-(4-propoxyphenyl)ethanesulfonamide
CID 50895245
3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
CID 112753914
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
CID 82888943

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-4-propoxyaniline?
The IUPAC name of N-(2-methylsulfonylethyl)-4-propoxyaniline (CID 62327463) is N-(2-methylsulfonylethyl)-4-propoxyaniline.
What is the SMILES notation for N-(2-methylsulfonylethyl)-4-propoxyaniline?
The canonical SMILES for N-(2-methylsulfonylethyl)-4-propoxyaniline is CCCOc1ccc(NCCS(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methylsulfonylethyl)-4-propoxyaniline?
The InChIKey is MXLJBJYZEOMDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-9-16-12-6-4-11(5-7-12)13-8-10-17(2,14)15/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of N-(2-methylsulfonylethyl)-4-propoxyaniline?
N-(2-methylsulfonylethyl)-4-propoxyaniline has a molecular weight of 257.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-4-propoxyaniline is sourced from PubChem (CID 62327463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).