2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide

C12H17N3O5S — CID 78782987

IUPAC2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC(C)O1
InChIInChI=1S/C12H17N3O5S/c1-8-6-14(7-9(2)20-8)11-4-3-10(15(16)17)5-12(11)21(13,18)19/h3-5,8-9H,6-7H2,1-2H3,(H2,13,18,19)
InChIKeyOVUFBCRNPQJHME-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.86
Rot. Bonds3

About 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide

2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide (PubChem CID 78782987) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
PubChem CID78782987
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC(C)O1
InChIInChI=1S/C12H17N3O5S/c1-8-6-14(7-9(2)20-8)11-4-3-10(15(16)17)5-12(11)21(13,18)19/h3-5,8-9H,6-7H2,1-2H3,(H2,13,18,19)
InChIKeyOVUFBCRNPQJHME-UHFFFAOYSA-N
XLogP0.86
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.86
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

2-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 2921743
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
CID 30206190
2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
CID 133357624
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzenesulfonamide
CID 133347045
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
(2R,6S)-2,6-dimethyl-4-(5-nitropyridin-1-ium-2-yl)morpholine
CID 7188368

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide (CID 78782987) is 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide is CC1CN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
The InChIKey is OVUFBCRNPQJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-6-14(7-9(2)20-8)11-4-3-10(15(16)17)5-12(11)21(13,18)19/h3-5,8-9H,6-7H2,1-2H3,(H2,13,18,19).
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide?
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 78782987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).