N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide

C20H16ClN3O2S — CID 166420521

IUPACN-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2ccc(Sc3ccc(Cl)cc3C#N)cc2)C1
InChIInChI=1S/C20H16ClN3O2S/c1-2-19(25)24-11-14(12-24)20(26)23-16-4-6-17(7-5-16)27-18-8-3-15(21)9-13(18)10-22/h2-9,14H,1,11-12H2,(H,23,26)
InChIKeyDJHRFBMYWOMJOW-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.95
Rot. Bonds5

About N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide

N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166420521) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166420521
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC NameN-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2ccc(Sc3ccc(Cl)cc3C#N)cc2)C1
InChIInChI=1S/C20H16ClN3O2S/c1-2-19(25)24-11-14(12-24)20(26)23-16-4-6-17(7-5-16)27-18-8-3-15(21)9-13(18)10-22/h2-9,14H,1,11-12H2,(H,23,26)
InChIKeyDJHRFBMYWOMJOW-UHFFFAOYSA-N
XLogP3.95
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 177358826
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one
CID 149163645
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420564
N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166419736
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
N-(4-fluoro-3-methylsulfonylphenyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413075
(3S)-1-(4-chlorobenzoyl)-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 9110672
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 62492587
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
(2R)-5-chloro-N-(4-cyanophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26689499

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide (CID 166420521) is N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)Nc2ccc(Sc3ccc(Cl)cc3C#N)cc2)C1.
What is the InChIKey of N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is DJHRFBMYWOMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-2-19(25)24-11-14(12-24)20(26)23-16-4-6-17(7-5-16)27-18-8-3-15(21)9-13(18)10-22/h2-9,14H,1,11-12H2,(H,23,26).
What are the key properties of N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide?
N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166420521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).