3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide

C11H13BrClNO2S — CID 103842015

IUPAC3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2S/c1-17(16)6-2-5-14-11(15)8-3-4-10(13)9(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyNQRFVRCWZNGCMF-UHFFFAOYSA-N
MW338.65 g/mol
LogP2.60
Rot. Bonds5

About 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide

3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide (PubChem CID 103842015) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
PubChem CID103842015
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2S/c1-17(16)6-2-5-14-11(15)8-3-4-10(13)9(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyNQRFVRCWZNGCMF-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 52.60
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

3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
3-bromo-4-chloro-N-(5-iodopentyl)benzamide
CID 107994465
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
CID 114025855
3-bromo-4-chloro-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 103841799
2-bromo-N-(3-methylsulfinylpropyl)benzamide
CID 115619981
3,6-dichloro-N-(3-methylsulfinylpropyl)pyridine-2-carboxamide
CID 115619986
3,5-dihydroxy-N-(3-methylsulfinylpropyl)benzamide
CID 103895676
3-bromo-4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 103841414
3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide
CID 113487114

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide?
The IUPAC name of 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide (CID 103842015) is 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide is CS(=O)CCCNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide?
The InChIKey is NQRFVRCWZNGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c1-17(16)6-2-5-14-11(15)8-3-4-10(13)9(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide?
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide has a molecular weight of 338.65 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide is sourced from PubChem (CID 103842015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).