2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile

C17H16N4O5S — CID 9332107

IUPAC2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16N4O5S/c18-12-13-10-15(21(22)23)4-5-17(13)19-14-2-1-3-16(11-14)27(24,25)20-6-8-26-9-7-20/h1-5,10-11,19H,6-9H2
InChIKeyKEUKJCNFIBBLOR-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile

2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile (PubChem CID 9332107) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile
PubChem CID9332107
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16N4O5S/c18-12-13-10-15(21(22)23)4-5-17(13)19-14-2-1-3-16(11-14)27(24,25)20-6-8-26-9-7-20/h1-5,10-11,19H,6-9H2
InChIKeyKEUKJCNFIBBLOR-UHFFFAOYSA-N
XLogP2.23
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea
CID 34064094
2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
CID 3677173
4-chloro-N-(3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26952653
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide
CID 2588912
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
N-(3-morpholin-4-ylsulfonylphenyl)-5-nitrofuran-2-carboxamide
CID 17145961
N-(3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 6469836

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile (CID 9332107) is 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile?
The InChIKey is KEUKJCNFIBBLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c18-12-13-10-15(21(22)23)4-5-17(13)19-14-2-1-3-16(11-14)27(24,25)20-6-8-26-9-7-20/h1-5,10-11,19H,6-9H2.
What are the key properties of 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile?
2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile has a molecular weight of 388.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylsulfonylanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 9332107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).