N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide

C13H17BrN2O3S — CID 113148206

IUPACN-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)Nc1ccc(Br)cc1C)S(C)(=O)=O
InChIInChI=1S/C13H17BrN2O3S/c1-4-7-16(20(3,18)19)9-13(17)15-12-6-5-11(14)8-10(12)2/h4-6,8H,1,7,9H2,2-3H3,(H,15,17)
InChIKeyAHDCBHBFJLZYSW-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.14
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide (PubChem CID 113148206) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
PubChem CID113148206
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)Nc1ccc(Br)cc1C)S(C)(=O)=O
InChIInChI=1S/C13H17BrN2O3S/c1-4-7-16(20(3,18)19)9-13(17)15-12-6-5-11(14)8-10(12)2/h4-6,8H,1,7,9H2,2-3H3,(H,15,17)
InChIKeyAHDCBHBFJLZYSW-UHFFFAOYSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl(prop-2-enyl)amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 113115678
N-(4-bromo-2-methylphenyl)-3-[butyl(methylsulfonyl)amino]propanamide
CID 113136785
N-(4-bromo-2-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908308
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148226
N-(2,3-dichlorophenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148224
2-[methylsulfonyl(prop-2-enyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113148147
N-(4-bromo-2-methylphenyl)-2-(dimethylsulfamoylamino)acetamide
CID 113000594
N-(4-iodo-2-methylphenyl)-2-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 26055182
N-(4-bromo-2-methylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 26943608
N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251
2-[acetyl(cyclopropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158463
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide (CID 113148206) is N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide is C=CCN(CC(=O)Nc1ccc(Br)cc1C)S(C)(=O)=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
The InChIKey is AHDCBHBFJLZYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-4-7-16(20(3,18)19)9-13(17)15-12-6-5-11(14)8-10(12)2/h4-6,8H,1,7,9H2,2-3H3,(H,15,17).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide has a molecular weight of 361.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide is sourced from PubChem (CID 113148206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).