3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide

C12H17N3O5S — CID 119960491

IUPAC3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-20-12-8-10(2-3-11(12)15(16)17)21(18,19)14-9-4-6-13-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyNXWWRFVRNCAZSN-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.63
Rot. Bonds5

About 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide

3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 119960491) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
PubChem CID119960491
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-20-12-8-10(2-3-11(12)15(16)17)21(18,19)14-9-4-6-13-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyNXWWRFVRNCAZSN-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
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 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide 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-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
3-fluoro-4-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960633
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 121454280
2-methoxy-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 61403148
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
methoxy-[2-methoxy-4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-oxoazanium
CID 123199853
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide (CID 119960491) is 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide is COc1cc(S(=O)(=O)NC2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is NXWWRFVRNCAZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-12-8-10(2-3-11(12)15(16)17)21(18,19)14-9-4-6-13-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3.
What are the key properties of 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 119960491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).