1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine

C11H15Cl2NO2S — CID 115820999

IUPAC1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H15Cl2NO2S/c1-17(15,16)7-3-6-10(14)8-4-2-5-9(12)11(8)13/h2,4-5,10H,3,6-7,14H2,1H3
InChIKeyRSSQRTBPMLLXAI-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.82
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine

1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 115820999) has the molecular formula C11H15Cl2NO2S and a molecular weight of 296.22 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine
PubChem CID115820999
Molecular FormulaC11H15Cl2NO2S
Molecular Weight296.22 g/mol
Exact Mass295.02
IUPAC Name1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H15Cl2NO2S/c1-17(15,16)7-3-6-10(14)8-4-2-5-9(12)11(8)13/h2,4-5,10H,3,6-7,14H2,1H3
InChIKeyRSSQRTBPMLLXAI-UHFFFAOYSA-N
XLogP2.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2,3-dichlorophenyl)pentan-1-amine
CID 171204538
4-methylsulfonyl-1-naphthalen-1-ylbutan-1-amine
CID 63192592
1-(2,3-dichlorophenyl)undecan-1-amine
CID 115846022
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(2,3-dichlorophenyl)-4-methoxybutan-1-amine
CID 65092620
(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
3-amino-3-(2,3-dichlorophenyl)propanal
CID 123893980
1-(3-chloro-2-fluorophenyl)-5-methylsulfonylpentan-2-amine
CID 82806041
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1S)-1-(2-chlorophenyl)-2-methylsulfonylethanamine
CID 94451404
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
1-(2,3-dichlorophenyl)-3-ethylpentan-1-amine
CID 105028441

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine (CID 115820999) is 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is RSSQRTBPMLLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO2S/c1-17(15,16)7-3-6-10(14)8-4-2-5-9(12)11(8)13/h2,4-5,10H,3,6-7,14H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine?
1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 296.22 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).