3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

C16H18BrNO5S2 — CID 133165455

IUPAC3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C16H18BrNO5S2/c1-11(12-4-6-13(7-5-12)24(3,19)20)18-25(21,22)14-8-9-16(23-2)15(17)10-14/h4-11,18H,1-3H3
InChIKeyDGYGLXAZUSLXRR-UHFFFAOYSA-N
MW448.36 g/mol
LogP2.90
Rot. Bonds6

About 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (PubChem CID 133165455) has the molecular formula C16H18BrNO5S2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
PubChem CID133165455
Molecular FormulaC16H18BrNO5S2
Molecular Weight448.36 g/mol
Exact Mass446.98
IUPAC Name3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C16H18BrNO5S2/c1-11(12-4-6-13(7-5-12)24(3,19)20)18-25(21,22)14-8-9-16(23-2)15(17)10-14/h4-11,18H,1-3H3
InChIKeyDGYGLXAZUSLXRR-UHFFFAOYSA-N
XLogP2.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 28560375
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
3-bromo-4-methoxy-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 30964155
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 55598938
N-[5-[1-(4-bromophenyl)ethylsulfamoyl]-2-methoxyphenyl]acetamide
CID 43874029
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28958747
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 55627830
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 1294098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (CID 133165455) is 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The InChIKey is DGYGLXAZUSLXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5S2/c1-11(12-4-6-13(7-5-12)24(3,19)20)18-25(21,22)14-8-9-16(23-2)15(17)10-14/h4-11,18H,1-3H3.
What are the key properties of 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide has a molecular weight of 448.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 133165455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).