3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide

C16H16BrCl2NO3S2 — CID 2287405

IUPAC3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C16H16BrCl2NO3S2/c1-23-16-5-3-12(9-13(16)17)25(21,22)20-6-7-24-10-11-2-4-14(18)15(19)8-11/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyPMLQSDZTMLTFGZ-UHFFFAOYSA-N
MW485.25 g/mol
LogP4.98
Rot. Bonds8

About 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide

3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 2287405) has the molecular formula C16H16BrCl2NO3S2 and a molecular weight of 485.25 g/mol. Its IUPAC name is 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID2287405
Molecular FormulaC16H16BrCl2NO3S2
Molecular Weight485.25 g/mol
Exact Mass482.91
IUPAC Name3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C16H16BrCl2NO3S2/c1-23-16-5-3-12(9-13(16)17)25(21,22)20-6-7-24-10-11-2-4-14(18)15(19)8-11/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyPMLQSDZTMLTFGZ-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92646616
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide
CID 141131546
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
CID 3981315
3-bromo-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1120509
N-(2-ethylsulfanylethyl)-3,4-dimethoxybenzenesulfonamide
CID 3376302
methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 38012048
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
5-bromo-N-[2-(3,4-dichlorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 3746979
N-[2-[(3-bromo-4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 31391788
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2274954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide (CID 2287405) is 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is PMLQSDZTMLTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO3S2/c1-23-16-5-3-12(9-13(16)17)25(21,22)20-6-7-24-10-11-2-4-14(18)15(19)8-11/h2-5,8-9,20H,6-7,10H2,1H3.
What are the key properties of 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 485.25 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2287405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).