4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

C19H20ClN3O4S — CID 4088936

IUPAC4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O4S/c20-15-2-1-3-16(13-15)28-18-5-4-14(12-17(18)23(25)26)19(24)21-6-7-22-8-10-27-11-9-22/h1-5,12-13H,6-11H2,(H,21,24)
InChIKeyFVBLQOSHEXOHAO-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.46
Rot. Bonds7

About 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (PubChem CID 4088936) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
PubChem CID4088936
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O4S/c20-15-2-1-3-16(13-15)28-18-5-4-14(12-17(18)23(25)26)19(24)21-6-7-22-8-10-27-11-9-22/h1-5,12-13H,6-11H2,(H,21,24)
InChIKeyFVBLQOSHEXOHAO-UHFFFAOYSA-N
XLogP3.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide
CID 4095316
4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide
CID 4603028
2-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4576754
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
N-(2-morpholin-4-ylethyl)-3-(4-nitrophenoxy)benzamide
CID 66745649
4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522661
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (CID 4088936) is 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is O=C(NCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?
The InChIKey is FVBLQOSHEXOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c20-15-2-1-3-16(13-15)28-18-5-4-14(12-17(18)23(25)26)19(24)21-6-7-22-8-10-27-11-9-22/h1-5,12-13H,6-11H2,(H,21,24).
What are the key properties of 4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?
4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide has a molecular weight of 421.91 g/mol, XLogP of 3.46, 7 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-(2-morpholin-4-ylethyl)-3-nitrobenzamide is sourced from PubChem (CID 4088936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).