4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine

C11H15Cl2NO2S — CID 107311147

IUPAC4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C11H15Cl2NO2S/c1-8(14)5-6-17(15,16)7-9-3-2-4-10(12)11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyNQNRHGITVQMWJH-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.65
Rot. Bonds5

About 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine

4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine (PubChem CID 107311147) has the molecular formula C11H15Cl2NO2S and a molecular weight of 296.22 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine
PubChem CID107311147
Molecular FormulaC11H15Cl2NO2S
Molecular Weight296.22 g/mol
Exact Mass295.02
IUPAC Name4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C11H15Cl2NO2S/c1-8(14)5-6-17(15,16)7-9-3-2-4-10(12)11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyNQNRHGITVQMWJH-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine (CID 107311147) is 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine?
The InChIKey is NQNRHGITVQMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO2S/c1-8(14)5-6-17(15,16)7-9-3-2-4-10(12)11(9)13/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine?
4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine has a molecular weight of 296.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 107311147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).