4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide

C17H16ClN3O5S — CID 3746269

IUPAC4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N=C(c2ccccc2)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H16ClN3O5S/c18-15-7-6-14(12-16(15)21(22)23)27(24,25)19-17(13-4-2-1-3-5-13)20-8-10-26-11-9-20/h1-7,12H,8-11H2
InChIKeyUBQJZYQAECHBHL-UHFFFAOYSA-N
MW409.85 g/mol
LogP2.72
Rot. Bonds4

About 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide

4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide (PubChem CID 3746269) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
PubChem CID3746269
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N=C(c2ccccc2)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H16ClN3O5S/c18-15-7-6-14(12-16(15)21(22)23)27(24,25)19-17(13-4-2-1-3-5-13)20-8-10-26-11-9-20/h1-7,12H,8-11H2
InChIKeyUBQJZYQAECHBHL-UHFFFAOYSA-N
XLogP2.72
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-(4-Nitrophenylethyl)piperidylidene-2-(4-chlorophenyl)sulfonamide
CID 73012784
(E)-4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide
CID 13373555
(NZ)-4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide
CID 9634011
2-chloro-N-[(1Z)-morpholin-4-yl(phenyl)methylene]-5-nitrobenzenesulfonamide
CID 46499975
2-chloro-N-[morpholin-4-yl(phenyl)methylidene]-5-nitrobenzenesulfonamide
CID 3477234
4-Chloro-N-(1-(4-nitrophenethyl)piperidin-2-ylidene)benzenesulfonamide
CID 57501076
4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 17555713
(NE)-4-methyl-N-[morpholin-4-yl-(4-nitrophenyl)methylidene]benzenesulfonamide
CID 135016780
4-chloro-2,3,5,6-tetradeuterio-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-ylidene]benzenesulfonamide
CID 165361957
(NE)-2-chloro-N-[morpholin-4-yl(phenyl)methylidene]-5-nitrobenzenesulfonamide
CID 5837732
4-chloro-N-[(4-isocyanophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 166012970
N'-(4-chloro-3-nitrophenyl)sulfonyl-N,N-diethylbenzenecarboximidamide
CID 3812486

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide (CID 3746269) is 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N=C(c2ccccc2)N2CCOCC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide?
The InChIKey is UBQJZYQAECHBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c18-15-7-6-14(12-16(15)21(22)23)27(24,25)19-17(13-4-2-1-3-5-13)20-8-10-26-11-9-20/h1-7,12H,8-11H2.
What are the key properties of 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide?
4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide has a molecular weight of 409.85 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[morpholin-4-yl(phenyl)methylidene]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3746269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).