2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide

C14H13BrClNO3S — CID 103764437

IUPAC2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccc(Cl)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13BrClNO3S/c1-2-6-17(11-5-7-21(19,20)9-11)14(18)12-4-3-10(16)8-13(12)15/h1,3-4,8,11H,5-7,9H2
InChIKeyLWCYMFIOZZNBQL-UHFFFAOYSA-N
MW390.69 g/mol
LogP2.37
Rot. Bonds3

About 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide

2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide (PubChem CID 103764437) has the molecular formula C14H13BrClNO3S and a molecular weight of 390.69 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
PubChem CID103764437
Molecular FormulaC14H13BrClNO3S
Molecular Weight390.69 g/mol
Exact Mass388.95
IUPAC Name2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccc(Cl)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13BrClNO3S/c1-2-6-17(11-5-7-21(19,20)9-11)14(18)12-4-3-10(16)8-13(12)15/h1,3-4,8,11H,5-7,9H2
InChIKeyLWCYMFIOZZNBQL-UHFFFAOYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
CID 106547010
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 103754831
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxo-N-prop-2-ynyl-1H-pyridine-3-carboxamide
CID 103717714
5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 79948140
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18817930
2,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 35122106
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide?
The IUPAC name of 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide (CID 103764437) is 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide is C#CCN(C(=O)c1ccc(Cl)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide?
The InChIKey is LWCYMFIOZZNBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3S/c1-2-6-17(11-5-7-21(19,20)9-11)14(18)12-4-3-10(16)8-13(12)15/h1,3-4,8,11H,5-7,9H2.
What are the key properties of 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide?
2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide has a molecular weight of 390.69 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 103764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).