2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide

C16H23BrN2O3S — CID 78824875

IUPAC2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCN(C)CCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23BrN2O3S/c1-18(2)9-5-10-19(13-8-11-23(21,22)12-13)16(20)14-6-3-4-7-15(14)17/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeyMDKVLIYPGDBDKD-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.03
Rot. Bonds6

About 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide

2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 78824875) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID78824875
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCN(C)CCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23BrN2O3S/c1-18(2)9-5-10-19(13-8-11-23(21,22)12-13)16(20)14-6-3-4-7-15(14)17/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeyMDKVLIYPGDBDKD-UHFFFAOYSA-N
XLogP2.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 78837678
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 78851999
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78819618
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
5-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 78824940
1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
CID 40797086
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 78824875) is 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide is CN(C)CCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is MDKVLIYPGDBDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-18(2)9-5-10-19(13-8-11-23(21,22)12-13)16(20)14-6-3-4-7-15(14)17/h3-4,6-7,13H,5,8-12H2,1-2H3.
What are the key properties of 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 403.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 78824875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).