N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide

C13H17BrN2O3S — CID 109026542

IUPACN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
SMILESO=C(CCNC1CCS(=O)(=O)C1)Nc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3S/c14-11-3-1-2-4-12(11)16-13(17)5-7-15-10-6-8-20(18,19)9-10/h1-4,10,15H,5-9H2,(H,16,17)
InChIKeyVRPVFWOTQLMLBA-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.55
Rot. Bonds5

About N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide (PubChem CID 109026542) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
PubChem CID109026542
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC NameN-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
SMILESO=C(CCNC1CCS(=O)(=O)C1)Nc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3S/c14-11-3-1-2-4-12(11)16-13(17)5-7-15-10-6-8-20(18,19)9-10/h1-4,10,15H,5-9H2,(H,16,17)
InChIKeyVRPVFWOTQLMLBA-UHFFFAOYSA-N
XLogP1.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

N-(2-bromophenyl)-3-(cyclohexylamino)propanamide
CID 109014255
N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026478
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanamide
CID 109028783
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520
N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
CID 45158528
(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026566
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethoxyphenyl)acetamide
CID 109001684
2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The IUPAC name of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide (CID 109026542) is N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide is O=C(CCNC1CCS(=O)(=O)C1)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The InChIKey is VRPVFWOTQLMLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c14-11-3-1-2-4-12(11)16-13(17)5-7-15-10-6-8-20(18,19)9-10/h1-4,10,15H,5-9H2,(H,16,17).
What are the key properties of N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide has a molecular weight of 361.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide is sourced from PubChem (CID 109026542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).