2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C21H24ClN3O3S — CID 3656225

IUPAC2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-15-2-4-16(5-3-15)23-20(26)13-29-14-21(27)24-17-6-7-19(18(22)12-17)25-8-10-28-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyWHFIDJWDPJKIGP-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.80
Rot. Bonds7

About 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3656225) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3656225
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-15-2-4-16(5-3-15)23-20(26)13-29-14-21(27)24-17-6-7-19(18(22)12-17)25-8-10-28-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyWHFIDJWDPJKIGP-UHFFFAOYSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.80
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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Related Compounds

3-(4-chlorophenyl)-N-[4-(4-morpholinyl)phenyl]acrylamide
CID 2263829
(2E)-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493877
N-(3-Chloro-4-methyl-phenyl)-2-[(4-morpholin-4-yl-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 650740
(E)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1367645
7-chloro-1-methyl-4-[(2-morpholin-4-yl-2-oxoethyl)thio]quinolin-2(1H)-one
CID 3237837
2-[(7-chloro-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(3-morpholin-4-ylpropyl)acetamide
CID 3245470
2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16550985
3-chloro-N-(4-methylbenzyl)-4-(4-morpholinyl)aniline
CID 882363
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-[(4-fluorophenyl)sulfanyl]acetamide
CID 2995805
N-(3-chloro-4-morpholin-4-ylphenyl)cyclohexanecarboxamide
CID 738228
N-(3-Chloro-4-morpholin-4-yl-phenyl)-3-phenyl-propionamide
CID 975609
2-[(4-Ethyl-phenylcarbamoyl)-methanesulfinyl]-N-(4-morpholin-4-yl-phenyl)-acetamide
CID 24792575

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 3656225) is 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is WHFIDJWDPJKIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-15-2-4-16(5-3-15)23-20(26)13-29-14-21(27)24-17-6-7-19(18(22)12-17)25-8-10-28-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 433.96 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3656225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).