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

C13H17BrN2O3S — CID 60655415

IUPACN-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
SMILESCC1(NCC(=O)Nc2ccc(Br)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-13(6-7-20(18,19)9-13)15-8-12(17)16-11-4-2-10(14)3-5-11/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyARISLNNLDSAYCV-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.55
Rot. Bonds4

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

N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide (PubChem CID 60655415) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
PubChem CID60655415
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC NameN-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
SMILESCC1(NCC(=O)Nc2ccc(Br)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-13(6-7-20(18,19)9-13)15-8-12(17)16-11-4-2-10(14)3-5-11/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyARISLNNLDSAYCV-UHFFFAOYSA-N
XLogP1.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-N-(3-methylphenyl)acetamide
CID 41411938
N-(4-chloro-2-methylphenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 18124417
N-(4-bromophenyl)-2-[(1-ethylcyclobutyl)amino]acetamide
CID 113488714
N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 60720146
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
N-(2-ethoxyphenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 18192854
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 18124406
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61058649
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
CID 71940753
N-(4-bromophenyl)-2-[(1-hydroxycycloheptyl)methylamino]acetamide
CID 65122968

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide (CID 60655415) is N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide is CC1(NCC(=O)Nc2ccc(Br)cc2)CCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide?
The InChIKey is ARISLNNLDSAYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-13(6-7-20(18,19)9-13)15-8-12(17)16-11-4-2-10(14)3-5-11/h2-5,15H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide?
N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide has a molecular weight of 361.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide is sourced from PubChem (CID 60655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).