N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide

C13H16BrNO3S — CID 110862888

IUPACN-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3S/c14-11-2-1-3-12(9-11)15-13(16)8-10-4-6-19(17,18)7-5-10/h1-3,9-10H,4-8H2,(H,15,16)
InChIKeyZVMLATUNNVWRLY-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.60
Rot. Bonds3

About N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide

N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide (PubChem CID 110862888) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
PubChem CID110862888
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC NameN-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3S/c14-11-2-1-3-12(9-11)15-13(16)8-10-4-6-19(17,18)7-5-10/h1-3,9-10H,4-8H2,(H,15,16)
InChIKeyZVMLATUNNVWRLY-UHFFFAOYSA-N
XLogP2.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049
1-(3-bromophenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238322
1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238332
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-(3-bromophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110862884
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110858953
N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 84577292
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350
N-(6-bromonaphthalen-2-yl)-2-cyclopropylacetamide
CID 81004000
N-(3-bromophenyl)-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038558

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide (CID 110862888) is N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide is O=C(CC1CCS(=O)(=O)CC1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The InChIKey is ZVMLATUNNVWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-11-2-1-3-12(9-11)15-13(16)8-10-4-6-19(17,18)7-5-10/h1-3,9-10H,4-8H2,(H,15,16).
What are the key properties of N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 346.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 110862888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).