N-(2-bromopropyl)-3-methylsulfonylbenzamide

C11H14BrNO3S — CID 114308747

IUPACN-(2-bromopropyl)-3-methylsulfonylbenzamide
SMILESCC(Br)CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H14BrNO3S/c1-8(12)7-13-11(14)9-4-3-5-10(6-9)17(2,15)16/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyXECAUWJGWJUYPK-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.60
Rot. Bonds4

About N-(2-bromopropyl)-3-methylsulfonylbenzamide

N-(2-bromopropyl)-3-methylsulfonylbenzamide (PubChem CID 114308747) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is N-(2-bromopropyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-3-methylsulfonylbenzamide
PubChem CID114308747
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC NameN-(2-bromopropyl)-3-methylsulfonylbenzamide
SMILESCC(Br)CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H14BrNO3S/c1-8(12)7-13-11(14)9-4-3-5-10(6-9)17(2,15)16/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyXECAUWJGWJUYPK-UHFFFAOYSA-N
XLogP1.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-(2-bromopropyl)-3-methylbenzamide
CID 114308795
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methylsulfonylbenzamide;hydrochloride
CID 119526864
N-(2-bromopropyl)-3-iodobenzamide
CID 114308846
N-(2-amino-2-cyclopropylethyl)-3-methylsulfonylbenzamide
CID 55243718
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
CID 36616680
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 96530833

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(2-bromopropyl)-3-methylsulfonylbenzamide (CID 114308747) is N-(2-bromopropyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-bromopropyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(2-bromopropyl)-3-methylsulfonylbenzamide is CC(Br)CNC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-bromopropyl)-3-methylsulfonylbenzamide?
The InChIKey is XECAUWJGWJUYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-8(12)7-13-11(14)9-4-3-5-10(6-9)17(2,15)16/h3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of N-(2-bromopropyl)-3-methylsulfonylbenzamide?
N-(2-bromopropyl)-3-methylsulfonylbenzamide has a molecular weight of 320.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 114308747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).