3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C13H17BrN2O3S — CID 109026399

IUPAC3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNc1cccc(Br)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c14-10-2-1-3-11(8-10)15-6-4-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12,15H,4-7,9H2,(H,16,17)
InChIKeyBBDOORMWXPMQDL-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.55
Rot. Bonds5

About 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 109026399) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID109026399
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNc1cccc(Br)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c14-10-2-1-3-11(8-10)15-6-4-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12,15H,4-7,9H2,(H,16,17)
InChIKeyBBDOORMWXPMQDL-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

methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350
3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026419
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109026393
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97077026
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71911996
3-(4-bromophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 47366394
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
cis-(1R,2S)-2-(3-bromophenyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 98787009

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 109026399) is 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCNc1cccc(Br)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is BBDOORMWXPMQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c14-10-2-1-3-11(8-10)15-6-4-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12,15H,4-7,9H2,(H,16,17).
What are the key properties of 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)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 3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 109026399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).