2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide

C12H17BrN2O3S — CID 113337803

IUPAC2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCNS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C12H17BrN2O3S/c1-9-4-5-10(11(13)8-9)12(16)14-6-3-7-15-19(2,17)18/h4-5,8,15H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyAFWQHTFVZUISMU-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.43
Rot. Bonds6

About 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide

2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide (PubChem CID 113337803) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide
PubChem CID113337803
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCNS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C12H17BrN2O3S/c1-9-4-5-10(11(13)8-9)12(16)14-6-3-7-15-19(2,17)18/h4-5,8,15H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyAFWQHTFVZUISMU-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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-bromo-N-[2-(methanesulfonamido)ethyl]-5-methylbenzamide
CID 80980104
2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962
2-bromo-4-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920154
3-bromo-2-fluoro-N-[3-(methanesulfonamido)propyl]benzamide
CID 106547809
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
2-(2,5-dimethylbenzoyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 39975858

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide?
The IUPAC name of 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide (CID 113337803) is 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide?
The canonical SMILES for 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCNS(C)(=O)=O)c(Br)c1.
What is the InChIKey of 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide?
The InChIKey is AFWQHTFVZUISMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9-4-5-10(11(13)8-9)12(16)14-6-3-7-15-19(2,17)18/h4-5,8,15H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide?
2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide has a molecular weight of 349.25 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide is sourced from PubChem (CID 113337803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).