N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline

C12H19NO2S2 — CID 116503779

IUPACN-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline
SMILESCCSCCCNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H19NO2S2/c1-3-16-10-6-9-13-11-7-4-5-8-12(11)17(2,14)15/h4-5,7-8,13H,3,6,9-10H2,1-2H3
InChIKeyJXYIOECQDMKUIU-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.65
Rot. Bonds7

About N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline

N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline (PubChem CID 116503779) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline
PubChem CID116503779
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC NameN-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline
SMILESCCSCCCNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H19NO2S2/c1-3-16-10-6-9-13-11-7-4-5-8-12(11)17(2,14)15/h4-5,7-8,13H,3,6,9-10H2,1-2H3
InChIKeyJXYIOECQDMKUIU-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.65
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'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline
CID 107630467
2-methylsulfonyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
CID 71912459
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
2-methyl-N'-(2-methylsulfonylphenyl)pentane-1,5-diamine
CID 114151164
tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate
CID 107240372
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567
4-(3-ethylsulfanylpropylamino)-3-fluorobenzenesulfonamide
CID 114248401
4-[2-(2-methylsulfonylanilino)ethyl]phenol
CID 61237844
N,N-dimethyl-3-(2-methylsulfonylanilino)propanamide
CID 54934964
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
CID 104925514

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline?
The IUPAC name of N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline (CID 116503779) is N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline is CCSCCCNc1ccccc1S(C)(=O)=O.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline?
The InChIKey is JXYIOECQDMKUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-16-10-6-9-13-11-7-4-5-8-12(11)17(2,14)15/h4-5,7-8,13H,3,6,9-10H2,1-2H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline?
N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline has a molecular weight of 273.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline is sourced from PubChem (CID 116503779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).