4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide

C13H20N3O5S+ — CID 7808723

IUPAC4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5S/c1-11-2-3-12(10-13(11)16(17)18)22(19,20)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3/p+1
InChIKeyDYKBONIOFCQGPN-UHFFFAOYSA-O
MW330.39 g/mol
LogP-0.90
Rot. Bonds6

About 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide

4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide (PubChem CID 7808723) has the molecular formula C13H20N3O5S+ and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide
PubChem CID7808723
Molecular FormulaC13H20N3O5S+
Molecular Weight330.39 g/mol
Exact Mass330.11
IUPAC Name4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5S/c1-11-2-3-12(10-13(11)16(17)18)22(19,20)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3/p+1
InChIKeyDYKBONIOFCQGPN-UHFFFAOYSA-O
XLogP-0.90
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
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

N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
2,4,5-trimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 7381126
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
2-chloro-5-(2-morpholin-4-ium-4-ylethylsulfamoyl)benzoate
CID 2348902
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 4560728

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide (CID 7808723) is 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is DYKBONIOFCQGPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O5S/c1-11-2-3-12(10-13(11)16(17)18)22(19,20)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3/p+1.
What are the key properties of 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 330.39 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7808723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).