2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide

C15H22BrNOS — CID 107026909

IUPAC2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C15H22BrNOS/c1-14(2,3)9-15(4,5)17-13(18)11-8-10(19)6-7-12(11)16/h6-8,19H,9H2,1-5H3,(H,17,18)
InChIKeyNNUSBCDBLJTBAF-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.68
Rot. Bonds3

About 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide

2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 107026909) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID107026909
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C15H22BrNOS/c1-14(2,3)9-15(4,5)17-13(18)11-8-10(19)6-7-12(11)16/h6-8,19H,9H2,1-5H3,(H,17,18)
InChIKeyNNUSBCDBLJTBAF-UHFFFAOYSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide
CID 114143208
4-bromo-3-chloro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 81307457
2-bromo-N-(1-bromo-2-methylpropan-2-yl)-5-methylbenzamide
CID 114308205
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385
2-amino-5-methyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 62509238
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
2-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103
2-hydroxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 54943331
2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 113255136
2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
CID 107025059
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 107026909) is 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide is CC(C)(C)CC(C)(C)NC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is NNUSBCDBLJTBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-14(2,3)9-15(4,5)17-13(18)11-8-10(19)6-7-12(11)16/h6-8,19H,9H2,1-5H3,(H,17,18).
What are the key properties of 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 344.32 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 107026909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).