N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide

C21H25ClN2O2S — CID 92677932

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NCCSCc1ccccc1Cl)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C21H25ClN2O2S/c22-20-7-2-1-5-19(20)16-27-13-8-23-21(25)18-6-3-4-17(14-18)15-24-9-11-26-12-10-24/h1-7,14H,8-13,15-16H2,(H,23,25)
InChIKeyQLXJEHGPLMHMNX-UHFFFAOYSA-N
MW404.96 g/mol
LogP3.84
Rot. Bonds8

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 92677932) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
PubChem CID92677932
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NCCSCc1ccccc1Cl)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C21H25ClN2O2S/c22-20-7-2-1-5-19(20)16-27-13-8-23-21(25)18-6-3-4-17(14-18)15-24-9-11-26-12-10-24/h1-7,14H,8-13,15-16H2,(H,23,25)
InChIKeyQLXJEHGPLMHMNX-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 799090
US9415055, 2-Chloro-N-[(S)-2-(4-chloro-phenyl)-2-morpholin-4-yl-ethyl]-3-methyl-benzamide
CID 73671987
N-[(1E)-1-(2-chlorophenyl)-3-{[2-(morpholin-4-yl)ethyl]amino}-3-oxoprop-1-en-2-yl]benzamide
CID 1834275
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}-4-(4-morpholinylmethyl)benzamide
CID 2914001
N-[(4-chlorophenyl)methyl]-4-(4-fluorobenzoyl)thiomorpholine-2-carboxamide
CID 16254594
[4-[(4-Chlorophenyl)sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 824493
2-Chloro-5-methyl-N-(2-morpholin-4-yl-2-p-tolyl-ethyl)-benzamide
CID 73671881
US9415055, 2-Chloro-N-[2-(4-fluoro-phenyl)-2-morpholin-4-yl-ethyl]-5-methyl-benzamide
CID 73673675
2-chloro-N-[1-(2,6-dimethylmorpholin-4-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 25161959
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-4-(4-morpholinylmethyl)benzamide
CID 2176920
4-(morpholin-4-ylmethyl)-N-(2-phenylsulfanylethyl)benzamide
CID 2279552
N-{2-[(3-methylbenzyl)thio]ethyl}-4-(4-morpholinylmethyl)benzamide
CID 2288628

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide (CID 92677932) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide is O=C(NCCSCc1ccccc1Cl)c1cccc(CN2CCOCC2)c1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
The InChIKey is QLXJEHGPLMHMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c22-20-7-2-1-5-19(20)16-27-13-8-23-21(25)18-6-3-4-17(14-18)15-24-9-11-26-12-10-24/h1-7,14H,8-13,15-16H2,(H,23,25).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 404.96 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 92677932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).