2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide

C12H17N3O5S — CID 103548838

IUPAC2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1COCCN1
InChIInChI=1S/C12H17N3O5S/c1-9-3-2-4-11(15(16)17)12(9)21(18,19)14-7-10-8-20-6-5-13-10/h2-4,10,13-14H,5-8H2,1H3
InChIKeyLDUXBBFHMKKZTB-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.17
Rot. Bonds5

About 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide

2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide (PubChem CID 103548838) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide
PubChem CID103548838
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1COCCN1
InChIInChI=1S/C12H17N3O5S/c1-9-3-2-4-11(15(16)17)12(9)21(18,19)14-7-10-8-20-6-5-13-10/h2-4,10,13-14H,5-8H2,1H3
InChIKeyLDUXBBFHMKKZTB-UHFFFAOYSA-N
XLogP0.17
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549104
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313
N-(morpholin-3-ylmethyl)-4-propylbenzenesulfonamide
CID 103548867
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386167
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
methyl 3-(morpholin-3-ylmethylsulfamoyl)benzoate
CID 103548901
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide (CID 103548838) is 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1COCCN1.
What is the InChIKey of 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide?
The InChIKey is LDUXBBFHMKKZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-3-2-4-11(15(16)17)12(9)21(18,19)14-7-10-8-20-6-5-13-10/h2-4,10,13-14H,5-8H2,1H3.
What are the key properties of 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide?
2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide is sourced from PubChem (CID 103548838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).