1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide

C12H18BrNO2S — CID 100572279

IUPAC1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
SMILESCC(C)[C@H](C)NS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-9(2)10(3)14-17(15,16)8-11-5-4-6-12(13)7-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyJZFWCDVAMLAIQD-JTQLQIEISA-N
MW320.25 g/mol
LogP2.91
Rot. Bonds5

About 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide

1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide (PubChem CID 100572279) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
PubChem CID100572279
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
SMILESCC(C)[C@H](C)NS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-9(2)10(3)14-17(15,16)8-11-5-4-6-12(13)7-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyJZFWCDVAMLAIQD-JTQLQIEISA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-N-(3-methylbutan-2-yl)methanesulfonamide
CID 133250176
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840
1-(4-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 32674270
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56513401
1-[3-(methylaminomethyl)phenyl]-N-(3-methylpentan-2-yl)methanesulfonamide
CID 106053780
2-[(3-bromophenyl)methylsulfonylamino]-N,N-diethylacetamide
CID 22301493
propyl (3-bromophenyl)methanesulfonate
CID 57287816
N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037887

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
The IUPAC name of 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide (CID 100572279) is 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide is CC(C)[C@H](C)NS(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
The InChIKey is JZFWCDVAMLAIQD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9(2)10(3)14-17(15,16)8-11-5-4-6-12(13)7-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide?
1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide is sourced from PubChem (CID 100572279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).