3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline

C12H18ClNO2S — CID 65094138

IUPAC3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
SMILESCCS(=O)(=O)CCCNc1cccc(Cl)c1C
InChIInChI=1S/C12H18ClNO2S/c1-3-17(15,16)9-5-8-14-12-7-4-6-11(13)10(12)2/h4,6-7,14H,3,5,8-9H2,1-2H3
InChIKeyGXLPSAQTCYTVEG-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.89
Rot. Bonds6

About 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline

3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline (PubChem CID 65094138) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
PubChem CID65094138
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
SMILESCCS(=O)(=O)CCCNc1cccc(Cl)c1C
InChIInChI=1S/C12H18ClNO2S/c1-3-17(15,16)9-5-8-14-12-7-4-6-11(13)10(12)2/h4,6-7,14H,3,5,8-9H2,1-2H3
InChIKeyGXLPSAQTCYTVEG-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-octylaniline
CID 43129192
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
3-chloro-2-methyl-N-(4-methylpentyl)aniline
CID 83155980
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
CID 88761525
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
N-(3-chloro-2-methylphenyl)methanesulfonamide
CID 669020
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903
N-(3-chloro-2-methylphenyl)-2-propylsulfonylacetamide
CID 47207514
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
2-(3-chloro-2-methylanilino)-N-pentylacetamide
CID 109006043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline?
The IUPAC name of 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline (CID 65094138) is 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline.
What is the SMILES notation for 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline?
The canonical SMILES for 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline is CCS(=O)(=O)CCCNc1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline?
The InChIKey is GXLPSAQTCYTVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-17(15,16)9-5-8-14-12-7-4-6-11(13)10(12)2/h4,6-7,14H,3,5,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline?
3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline has a molecular weight of 275.80 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline is sourced from PubChem (CID 65094138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).