2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

C18H20BrNO4S — CID 55573485

IUPAC2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CS(=O)(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C18H20BrNO4S/c1-14-4-2-7-17(10-14)24-9-8-20-18(21)13-25(22,23)12-15-5-3-6-16(19)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,20,21)
InChIKeyZMCQWKRMLUVAIE-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.87
Rot. Bonds8

About 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 55573485) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID55573485
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CS(=O)(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C18H20BrNO4S/c1-14-4-2-7-17(10-14)24-9-8-20-18(21)13-25(22,23)12-15-5-3-6-16(19)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,20,21)
InChIKeyZMCQWKRMLUVAIE-UHFFFAOYSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.87
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

2-[(4-chlorophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 86926221
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27859309
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569
2-(3-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 62499528
2-benzylsulfonyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 86923044
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 55573485) is 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CS(=O)(=O)Cc2cccc(Br)c2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is ZMCQWKRMLUVAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-14-4-2-7-17(10-14)24-9-8-20-18(21)13-25(22,23)12-15-5-3-6-16(19)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,20,21).
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 426.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 55573485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).