4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide

C16H21FN2O3S — CID 95143047

IUPAC4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccc(N(C)C)c(F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O3S/c1-4-8-19(13-7-9-23(21,22)11-13)16(20)12-5-6-15(18(2)3)14(17)10-12/h4-6,10,13H,1,7-9,11H2,2-3H3/t13-/m0/s1
InChIKeyBLCZJAKPSIPDQA-ZDUSSCGKSA-N
MW340.42 g/mol
LogP1.71
Rot. Bonds5

About 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide

4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide (PubChem CID 95143047) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
PubChem CID95143047
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccc(N(C)C)c(F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O3S/c1-4-8-19(13-7-9-23(21,22)11-13)16(20)12-5-6-15(18(2)3)14(17)10-12/h4-6,10,13H,1,7-9,11H2,2-3H3/t13-/m0/s1
InChIKeyBLCZJAKPSIPDQA-ZDUSSCGKSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
N-cyclopentyl-4-fluoro-3-methyl-N-prop-2-enylbenzamide
CID 63213492
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
CID 131933758
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-prop-2-enylindole-2-carboxamide
CID 94668550
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 50957764
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide (CID 95143047) is 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide is C=CCN(C(=O)c1ccc(N(C)C)c(F)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide?
The InChIKey is BLCZJAKPSIPDQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-4-8-19(13-7-9-23(21,22)11-13)16(20)12-5-6-15(18(2)3)14(17)10-12/h4-6,10,13H,1,7-9,11H2,2-3H3/t13-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide?
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide has a molecular weight of 340.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 95143047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).