3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

C12H16BrNO3S2 — CID 107270998

IUPAC3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(SC)CC2)cc1Br
InChIInChI=1S/C12H16BrNO3S2/c1-17-11-4-3-9(7-10(11)13)19(15,16)14-8-12(18-2)5-6-12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyYDCGSJWDPHZZLP-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.63
Rot. Bonds6

About 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 107270998) has the molecular formula C12H16BrNO3S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
PubChem CID107270998
Molecular FormulaC12H16BrNO3S2
Molecular Weight366.30 g/mol
Exact Mass364.98
IUPAC Name3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(SC)CC2)cc1Br
InChIInChI=1S/C12H16BrNO3S2/c1-17-11-4-3-9(7-10(11)13)19(15,16)14-8-12(18-2)5-6-12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyYDCGSJWDPHZZLP-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853
3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide
CID 105420140
3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63961409
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
3-bromo-N-[1-(hydroxymethyl)cyclopropyl]-4-methoxybenzenesulfonamide
CID 115902962
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266428
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
6-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 107271026

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (CID 107270998) is 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(SC)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is YDCGSJWDPHZZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S2/c1-17-11-4-3-9(7-10(11)13)19(15,16)14-8-12(18-2)5-6-12/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 366.30 g/mol, XLogP of 2.63, 6 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-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 107270998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).