4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

C20H22ClN3O4S — CID 4088939

IUPAC4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O4S/c21-16-3-1-4-17(14-16)29-19-6-5-15(13-18(19)24(26)27)20(25)22-7-2-8-23-9-11-28-12-10-23/h1,3-6,13-14H,2,7-12H2,(H,22,25)
InChIKeyXIITZUMBMAQOME-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.85
Rot. Bonds8

About 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (PubChem CID 4088939) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
PubChem CID4088939
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O4S/c21-16-3-1-4-17(14-16)29-19-6-5-15(13-18(19)24(26)27)20(25)22-7-2-8-23-9-11-28-12-10-23/h1,3-6,13-14H,2,7-12H2,(H,22,25)
InChIKeyXIITZUMBMAQOME-UHFFFAOYSA-N
XLogP3.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-{2-[(2-Chloro-6-nitrophenyl)thio]benzoyl}morpholine
CID 1297406
4-{2-[(2-Chloro-4-nitrophenyl)thio]benzoyl}morpholine
CID 1313981
4-[(3-Chlorophenyl)methyl]-N-[3-(morpholin-4-YL)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4166035
4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide
CID 4293949
4-[(4-bromophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4547202
4-chloro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-nitrobenzamide
CID 5121986
1-{4-[(2-Chlorophenyl)thio]-3-nitrobenzoyl}-4-ethylpiperazine
CID 5139411
(2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6014154
1-Benzyl-4-{4-[(3-chlorophenyl)sulfonyl]-3-nitrobenzoyl}piperazine
CID 12004882
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
Morpholino[3-nitro-4-(phenylsulfanyl)phenyl]methanone
CID 1475013
4-[(2-chlorophenyl)thio]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 4547199

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (CID 4088939) is 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is O=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The InChIKey is XIITZUMBMAQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c21-16-3-1-4-17(14-16)29-19-6-5-15(13-18(19)24(26)27)20(25)22-7-2-8-23-9-11-28-12-10-23/h1,3-6,13-14H,2,7-12H2,(H,22,25).
What are the key properties of 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide has a molecular weight of 435.93 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4088939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).