[2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone

C17H15ClN2O4S — CID 1313981

IUPAC[2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1
InChIInChI=1S/C17H15ClN2O4S/c18-14-11-12(20(22)23)5-6-16(14)25-15-4-2-1-3-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2
InChIKeyHXYXDUVHHBKBPS-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.87
Rot. Bonds4

About [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone

[2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone (PubChem CID 1313981) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
PubChem CID1313981
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name[2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1
InChIInChI=1S/C17H15ClN2O4S/c18-14-11-12(20(22)23)5-6-16(14)25-15-4-2-1-3-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2
InChIKeyHXYXDUVHHBKBPS-UHFFFAOYSA-N
XLogP3.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(2-Chloro-6-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 1297406
4-[(3-chlorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4088939
4-[(2-chlorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4088925
1-{2-[(4-Nitrophenyl)thio]benzoyl}piperidine
CID 806492
[4-(3-Chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone
CID 4068203
5-Benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 102491613
[2-(2-Fluorophenyl)sulfanyl-5-nitrophenyl]-morpholin-4-ylmethanone
CID 31781629
[1-[2-(2-Fluorophenyl)sulfanyl-5-nitrobenzoyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 40214839
[2-(2-Fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 51296298
[2-(2-Fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55965043
1-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 56235993
{4-[(4-Chlorophenyl)sulfanyl]-3-nitrophenyl}(morpholino)methanone
CID 1474966

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone (CID 1313981) is [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone is O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1.
What is the InChIKey of [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
The InChIKey is HXYXDUVHHBKBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c18-14-11-12(20(22)23)5-6-16(14)25-15-4-2-1-3-13(15)17(21)19-7-9-24-10-8-19/h1-6,11H,7-10H2.
What are the key properties of [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone?
[2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone has a molecular weight of 378.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitrophenyl)sulfanylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).