N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline

C11H17NO3S2 — CID 113412235

IUPACN-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
SMILESCS(=O)CCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO3S2/c1-16(13)9-3-8-12-10-4-6-11(7-5-10)17(2,14)15/h4-7,12H,3,8-9H2,1-2H3
InChIKeyJVZHDHWGWBKPMW-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.27
Rot. Bonds6

About N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline

N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline (PubChem CID 113412235) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
PubChem CID113412235
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC NameN-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
SMILESCS(=O)CCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO3S2/c1-16(13)9-3-8-12-10-4-6-11(7-5-10)17(2,14)15/h4-7,12H,3,8-9H2,1-2H3
InChIKeyJVZHDHWGWBKPMW-UHFFFAOYSA-N
XLogP1.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.27
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

N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
CID 43453302
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
6-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54145917
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
N-ethyl-2-(4-methylsulfonylanilino)ethanesulfonamide
CID 106338116

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline?
The IUPAC name of N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline (CID 113412235) is N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline is CS(=O)CCCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline?
The InChIKey is JVZHDHWGWBKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-16(13)9-3-8-12-10-4-6-11(7-5-10)17(2,14)15/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline?
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline has a molecular weight of 275.39 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline is sourced from PubChem (CID 113412235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).