4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine

C12H18BrNO2S — CID 65256667

IUPAC4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,9-14)6-7-17(15,16)11-5-3-4-10(13)8-11/h3-5,8H,6-7,9,14H2,1-2H3
InChIKeyGFHPPKAUQIWKTR-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.60
Rot. Bonds5

About 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine

4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine (PubChem CID 65256667) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine
PubChem CID65256667
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,9-14)6-7-17(15,16)11-5-3-4-10(13)8-11/h3-5,8H,6-7,9,14H2,1-2H3
InChIKeyGFHPPKAUQIWKTR-UHFFFAOYSA-N
XLogP2.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675828
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1-bromo-3-(3-fluoropropylsulfonyl)benzene
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4-(3-bromophenyl)-2,2-dimethylbutan-1-amine
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1-(3-bromophenyl)sulfonylbutan-2-amine
CID 64675037
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
[2-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64699066
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
4-[2-(3-bromophenyl)sulfonylethyl]piperidine
CID 57195394
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
(3-bromophenyl)sulfonylmethyl acetate
CID 151243050

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine (CID 65256667) is 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine is CC(C)(CN)CCS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine?
The InChIKey is GFHPPKAUQIWKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-12(2,9-14)6-7-17(15,16)11-5-3-4-10(13)8-11/h3-5,8H,6-7,9,14H2,1-2H3.
What are the key properties of 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine?
4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine has a molecular weight of 320.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 65256667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).