3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C12H18BrNO3S2 — CID 63961409

IUPAC3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)CSC)cc1Br
InChIInChI=1S/C12H18BrNO3S2/c1-9(8-18-3)7-14-19(15,16)10-4-5-12(17-2)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3
InChIKeyMPBQLAGTPYBDJC-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.74
Rot. Bonds7

About 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63961409) has the molecular formula C12H18BrNO3S2 and a molecular weight of 368.32 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63961409
Molecular FormulaC12H18BrNO3S2
Molecular Weight368.32 g/mol
Exact Mass366.99
IUPAC Name3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)CSC)cc1Br
InChIInChI=1S/C12H18BrNO3S2/c1-9(8-18-3)7-14-19(15,16)10-4-5-12(17-2)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3
InChIKeyMPBQLAGTPYBDJC-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112727228
3-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methoxybenzenesulfonamide
CID 55913499
3,4-dimethoxy-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302868
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
4-amino-2-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63981376
3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107270998
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65034163
3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 63961409) is 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)CSC)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is MPBQLAGTPYBDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S2/c1-9(8-18-3)7-14-19(15,16)10-4-5-12(17-2)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 368.32 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63961409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).