N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline

C13H21NO3S — CID 115641037

IUPACN-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
SMILESCC(C)COCCNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H21NO3S/c1-11(2)10-17-9-8-14-12-6-4-5-7-13(12)18(3,15)16/h4-7,11,14H,8-10H2,1-3H3
InChIKeyNORUMTPWLURVJU-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.17
Rot. Bonds7

About N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline

N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline (PubChem CID 115641037) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
PubChem CID115641037
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
SMILESCC(C)COCCNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H21NO3S/c1-11(2)10-17-9-8-14-12-6-4-5-7-13(12)18(3,15)16/h4-7,11,14H,8-10H2,1-3H3
InChIKeyNORUMTPWLURVJU-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 115620846
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylbenzamide
CID 60533042
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]aniline
CID 106450230
2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine
CID 114151164
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451258
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
CID 107159362
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 83169413
2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
CID 106446807

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline?
The IUPAC name of N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline (CID 115641037) is N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline is CC(C)COCCNc1ccccc1S(C)(=O)=O.
What is the InChIKey of N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline?
The InChIKey is NORUMTPWLURVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-11(2)10-17-9-8-14-12-6-4-5-7-13(12)18(3,15)16/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline?
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline has a molecular weight of 271.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline is sourced from PubChem (CID 115641037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).