N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide

C13H18BrNO3S — CID 113476671

IUPACN-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
SMILESCN(C(=O)c1cccc(S(C)(=O)=O)c1)C(C)(C)CBr
InChIInChI=1S/C13H18BrNO3S/c1-13(2,9-14)15(3)12(16)10-6-5-7-11(8-10)19(4,17)18/h5-8H,9H2,1-4H3
InChIKeyWBTNJJUQYCEXEJ-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.34
Rot. Bonds4

About N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide

N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide (PubChem CID 113476671) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
PubChem CID113476671
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
SMILESCN(C(=O)c1cccc(S(C)(=O)=O)c1)C(C)(C)CBr
InChIInChI=1S/C13H18BrNO3S/c1-13(2,9-14)15(3)12(16)10-6-5-7-11(8-10)19(4,17)18/h5-8H,9H2,1-4H3
InChIKeyWBTNJJUQYCEXEJ-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
CID 63398083
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
N-(2-aminoethyl)-N-ethyl-3-methylsulfonylbenzamide
CID 61348545
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
N-(3-aminophenyl)-N-methyl-3-methylsulfonylbenzamide
CID 61297490
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-methyl-3-methylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18117252
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide (CID 113476671) is N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide is CN(C(=O)c1cccc(S(C)(=O)=O)c1)C(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide?
The InChIKey is WBTNJJUQYCEXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-13(2,9-14)15(3)12(16)10-6-5-7-11(8-10)19(4,17)18/h5-8H,9H2,1-4H3.
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide?
N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide has a molecular weight of 348.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 113476671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).