2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide

C17H19N3O5S — CID 2961743

IUPAC2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H19N3O5S/c1-13-2-5-16(20(21)22)12-17(13)26(23,24)18-14-3-6-15(7-4-14)19-8-10-25-11-9-19/h2-7,12,18H,8-11H2,1H3
InChIKeyQCCAWVKDBMNMRJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.54
Rot. Bonds5

About 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide

2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide (PubChem CID 2961743) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide
PubChem CID2961743
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H19N3O5S/c1-13-2-5-16(20(21)22)12-17(13)26(23,24)18-14-3-6-15(7-4-14)19-8-10-25-11-9-19/h2-7,12,18H,8-11H2,1H3
InChIKeyQCCAWVKDBMNMRJ-UHFFFAOYSA-N
XLogP2.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide
CID 1118418
N-(2-Hydroxy-3-morpholin-4-yl-propyl)-4-nitro-N-p-tolyl-benzenesulfonamide
CID 3133094
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-morpholin-4-ylanilino)acetamide
CID 3876432
3,4-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)aniline
CID 4037401
N-[(4-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4811318
4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4076257
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide
CID 4687547
1-(2-Methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
CID 5140030
4-methyl-N-(4-morpholinophenyl)benzenesulfonamide
CID 789810
N-(2-(4-(dimethylamino)phenyl)-2-morpholinoethyl)-3-nitrobenzenesulfonamide
CID 18564971
2,4,6-Trimethyl-N-[4-(4-morpholinyl)phenyl]benzenesulfonamide
CID 1069413
4-[2-(4-Benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 2906262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide (CID 2961743) is 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is QCCAWVKDBMNMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-13-2-5-16(20(21)22)12-17(13)26(23,24)18-14-3-6-15(7-4-14)19-8-10-25-11-9-19/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide?
2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2961743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).