4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide

C15H19BrN2O4S — CID 42909124

IUPAC4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O4S/c1-2-18(15(20)11-3-5-12(16)6-4-11)9-14(19)17-13-7-8-23(21,22)10-13/h3-6,13H,2,7-10H2,1H3,(H,17,19)
InChIKeyQHZJJPCRCUFQSF-UHFFFAOYSA-N
MW403.30 g/mol
LogP1.21
Rot. Bonds5

About 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide

4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide (PubChem CID 42909124) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
PubChem CID42909124
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O4S/c1-2-18(15(20)11-3-5-12(16)6-4-11)9-14(19)17-13-7-8-23(21,22)10-13/h3-6,13H,2,7-10H2,1H3,(H,17,19)
InChIKeyQHZJJPCRCUFQSF-UHFFFAOYSA-N
XLogP1.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4846366
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41236063
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
7-chloro-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 41320670
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
2-anilino-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 119681738
methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
CID 9094543
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 41137277
2-(3,4-dichlorophenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094565
2-(3,4-dichlorophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylacetamide
CID 9094568
3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 47366394
4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
The IUPAC name of 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide (CID 42909124) is 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
The canonical SMILES for 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
The InChIKey is QHZJJPCRCUFQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-2-18(15(20)11-3-5-12(16)6-4-11)9-14(19)17-13-7-8-23(21,22)10-13/h3-6,13H,2,7-10H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 403.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide is sourced from PubChem (CID 42909124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).