N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide

C13H17BrN2O3S — CID 61058649

IUPACN-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
SMILESO=C(CNCC1CCS(=O)(=O)C1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3S/c14-11-1-3-12(4-2-11)16-13(17)8-15-7-10-5-6-20(18,19)9-10/h1-4,10,15H,5-9H2,(H,16,17)
InChIKeyXHNITWSYBBNQIZ-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.41
Rot. Bonds5

About N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide

N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide (PubChem CID 61058649) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
PubChem CID61058649
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC NameN-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
SMILESO=C(CNCC1CCS(=O)(=O)C1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3S/c14-11-1-3-12(4-2-11)16-13(17)8-15-7-10-5-6-20(18,19)9-10/h1-4,10,15H,5-9H2,(H,16,17)
InChIKeyXHNITWSYBBNQIZ-UHFFFAOYSA-N
XLogP1.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[(4-hydroxycyclohexyl)methylamino]acetamide
CID 106133833
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(2,6-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61057772
N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide
CID 107165940
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide (CID 61058649) is N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide is O=C(CNCC1CCS(=O)(=O)C1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide?
The InChIKey is XHNITWSYBBNQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c14-11-1-3-12(4-2-11)16-13(17)8-15-7-10-5-6-20(18,19)9-10/h1-4,10,15H,5-9H2,(H,16,17).
What are the key properties of N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide?
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide has a molecular weight of 361.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide is sourced from PubChem (CID 61058649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).