2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide

C12H17BrN2O3S — CID 99825541

IUPAC2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCc1ccc(CC(=O)NCCNS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-9-3-4-10(7-11(9)13)8-12(16)14-5-6-15-19(2,17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyKRMGYRKVDVPPJB-UHFFFAOYSA-N
MW349.25 g/mol
LogP0.97
Rot. Bonds6

About 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide

2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide (PubChem CID 99825541) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
PubChem CID99825541
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCc1ccc(CC(=O)NCCNS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-9-3-4-10(7-11(9)13)8-12(16)14-5-6-15-19(2,17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyKRMGYRKVDVPPJB-UHFFFAOYSA-N
XLogP0.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 61399819
2-bromo-N-[2-(methanesulfonamido)ethyl]-5-methylbenzamide
CID 80980104
2-(3,4-dimethylphenoxy)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 36904254
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101
3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
CID 61094438
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115875961
2-(3-bromo-4-fluorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119507812
2-(4-fluorophenyl)-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]acetamide
CID 52810187
2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide
CID 113337803
5-bromo-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36909799

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide (CID 99825541) is 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide is Cc1ccc(CC(=O)NCCNS(C)(=O)=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide?
The InChIKey is KRMGYRKVDVPPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9-3-4-10(7-11(9)13)8-12(16)14-5-6-15-19(2,17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide?
2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide has a molecular weight of 349.25 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide is sourced from PubChem (CID 99825541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).