2-bromo-N-(3-methylsulfinylpropyl)benzamide

C11H14BrNO2S — CID 115619981

IUPAC2-bromo-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO2S/c1-16(15)8-4-7-13-11(14)9-5-2-3-6-10(9)12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChIKeyTXXRQNNVCVZWKT-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.95
Rot. Bonds5

About 2-bromo-N-(3-methylsulfinylpropyl)benzamide

2-bromo-N-(3-methylsulfinylpropyl)benzamide (PubChem CID 115619981) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfinylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfinylpropyl)benzamide
PubChem CID115619981
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-bromo-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO2S/c1-16(15)8-4-7-13-11(14)9-5-2-3-6-10(9)12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
InChIKeyTXXRQNNVCVZWKT-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027
2-bromo-N-(4-bromopentyl)benzamide
CID 106131142
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
2-bromo-N-(2-chloroethyl)benzamide
CID 12793324
2-bromo-N-(2-methylsulfanylethyl)benzamide
CID 51889373
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
CID 103842015
2-bromo-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571223
2-bromo-N-[2-(butanoylamino)ethyl]benzamide
CID 108571199
2-chloro-N-(3-methylsulfinylpropyl)furan-3-carboxamide
CID 106687268
5-amino-2,4-dimethyl-N-(3-methylsulfinylpropyl)benzamide
CID 102705947
2-bromo-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889860
2-bromo-N-[3-(2,4,6-trimethylanilino)propyl]benzamide
CID 11047025

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfinylpropyl)benzamide?
The IUPAC name of 2-bromo-N-(3-methylsulfinylpropyl)benzamide (CID 115619981) is 2-bromo-N-(3-methylsulfinylpropyl)benzamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfinylpropyl)benzamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfinylpropyl)benzamide is CS(=O)CCCNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(3-methylsulfinylpropyl)benzamide?
The InChIKey is TXXRQNNVCVZWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-16(15)8-4-7-13-11(14)9-5-2-3-6-10(9)12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14).
What are the key properties of 2-bromo-N-(3-methylsulfinylpropyl)benzamide?
2-bromo-N-(3-methylsulfinylpropyl)benzamide has a molecular weight of 304.21 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfinylpropyl)benzamide is sourced from PubChem (CID 115619981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).