N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide

C18H15ClFN3O4S — CID 3371328

IUPACN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide
SMILESC=CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClFN3O4S/c1-2-7-21-17(24)10-28-16-6-3-11(8-15(16)23(26)27)18(25)22-14-5-4-12(19)9-13(14)20/h2-6,8-9H,1,7,10H2,(H,21,24)(H,22,25)
InChIKeyQMUWLUIWGWWPIC-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.03
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide

N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide (PubChem CID 3371328) has the molecular formula C18H15ClFN3O4S and a molecular weight of 423.85 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide
PubChem CID3371328
Molecular FormulaC18H15ClFN3O4S
Molecular Weight423.85 g/mol
Exact Mass423.05
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide
SMILESC=CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClFN3O4S/c1-2-7-21-17(24)10-28-16-6-3-11(8-15(16)23(26)27)18(25)22-14-5-4-12(19)9-13(14)20/h2-6,8-9H,1,7,10H2,(H,21,24)(H,22,25)
InChIKeyQMUWLUIWGWWPIC-UHFFFAOYSA-N
XLogP4.03
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 5082268
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CID 1475016
3-({[(4-chlorophenyl)thio]acetyl}amino)-N-isobutylbenzamide
CID 2194290
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
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4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
CID 3402021
4-[(3-chlorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4088939
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
N-[(2-Chlorophenyl)methyl]-3-acetamido-4-[(4-fluorophenyl)sulfanyl]benzamide
CID 5143373

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide (CID 3371328) is N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide is C=CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide?
The InChIKey is QMUWLUIWGWWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4S/c1-2-7-21-17(24)10-28-16-6-3-11(8-15(16)23(26)27)18(25)22-14-5-4-12(19)9-13(14)20/h2-6,8-9H,1,7,10H2,(H,21,24)(H,22,25).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide?
N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide has a molecular weight of 423.85 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 3371328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).