N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide

C22H27N3O4S — CID 24792575

IUPACN-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide
SMILESCCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-2-17-3-5-18(6-4-17)23-21(26)15-30(28)16-22(27)24-19-7-9-20(10-8-19)25-11-13-29-14-12-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyVHPGHLVFQSUUBF-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.41
Rot. Bonds8

About N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide

N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide (PubChem CID 24792575) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide
PubChem CID24792575
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide
SMILESCCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-2-17-3-5-18(6-4-17)23-21(26)15-30(28)16-22(27)24-19-7-9-20(10-8-19)25-11-13-29-14-12-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyVHPGHLVFQSUUBF-UHFFFAOYSA-N
XLogP2.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide (CID 24792575) is N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide is CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide?
The InChIKey is VHPGHLVFQSUUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-17-3-5-18(6-4-17)23-21(26)15-30(28)16-22(27)24-19-7-9-20(10-8-19)25-11-13-29-14-12-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide?
N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide has a molecular weight of 429.54 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfinylacetamide is sourced from PubChem (CID 24792575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).