5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide

C17H21Br2NO4S — CID 157204339

IUPAC5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide
SMILESCN(C(=O)CCC(=O)Cc1ccc(Br)cc1Br)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H21Br2NO4S/c1-20(14-6-8-25(23,24)9-7-14)17(22)5-4-15(21)10-12-2-3-13(18)11-16(12)19/h2-3,11,14H,4-10H2,1H3
InChIKeyARECOPLDOKSGME-UHFFFAOYSA-N
MW495.23 g/mol
LogP3.14
Rot. Bonds6

About 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide

5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide (PubChem CID 157204339) has the molecular formula C17H21Br2NO4S and a molecular weight of 495.23 g/mol. Its IUPAC name is 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide.

Molecular Properties

Compound Name5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide
PubChem CID157204339
Molecular FormulaC17H21Br2NO4S
Molecular Weight495.23 g/mol
Exact Mass492.96
IUPAC Name5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide
SMILESCN(C(=O)CCC(=O)Cc1ccc(Br)cc1Br)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H21Br2NO4S/c1-20(14-6-8-25(23,24)9-7-14)17(22)5-4-15(21)10-12-2-3-13(18)11-16(12)19/h2-3,11,14H,4-10H2,1H3
InChIKeyARECOPLDOKSGME-UHFFFAOYSA-N
XLogP3.14
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide
CID 118780482
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42985121
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide
CID 71449018
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide?
The IUPAC name of 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide (CID 157204339) is 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide.
What is the SMILES notation for 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide?
The canonical SMILES for 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide is CN(C(=O)CCC(=O)Cc1ccc(Br)cc1Br)C1CCS(=O)(=O)CC1.
What is the InChIKey of 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide?
The InChIKey is ARECOPLDOKSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NO4S/c1-20(14-6-8-25(23,24)9-7-14)17(22)5-4-15(21)10-12-2-3-13(18)11-16(12)19/h2-3,11,14H,4-10H2,1H3.
What are the key properties of 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide?
5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide has a molecular weight of 495.23 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibromophenyl)-N-(1,1-dioxothian-4-yl)-N-methyl-4-oxopentanamide is sourced from PubChem (CID 157204339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).