N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide

C14H18BrNO3S — CID 104522404

IUPACN-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC(CBr)c1ccccc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18BrNO3S/c15-10-12(11-6-2-1-3-7-11)16-14(17)13-8-4-5-9-20(13,18)19/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)
InChIKeyNMHUSUPGVYPMOA-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.21
Rot. Bonds4

About N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide

N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104522404) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104522404
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC NameN-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC(CBr)c1ccccc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18BrNO3S/c15-10-12(11-6-2-1-3-7-11)16-14(17)13-8-4-5-9-20(13,18)19/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)
InChIKeyNMHUSUPGVYPMOA-UHFFFAOYSA-N
XLogP2.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.21
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

2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
CID 104517425
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
N-(2-bromo-1-phenylethyl)-2-methylcyclopentane-1-carboxamide
CID 107184155
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
(3R)-3-(cyclohexanecarbonylamino)-3-phenylpropanoate
CID 8022396
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 107862038

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide (CID 104522404) is N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide is O=C(NC(CBr)c1ccccc1)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is NMHUSUPGVYPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c15-10-12(11-6-2-1-3-7-11)16-14(17)13-8-4-5-9-20(13,18)19/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17).
What are the key properties of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide?
N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 360.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).