4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride

C12H18ClN3O5S — CID 120723780

IUPAC4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-20-12-5-4-10(7-11(12)15(16)17)21(18,19)14-9-3-2-6-13-8-9;/h4-5,7,9,13-14H,2-3,6,8H2,1H3;1H/t9-;/m1./s1
InChIKeyBQVIZEPSYANRFG-SBSPUUFOSA-N
MW351.81 g/mol
LogP1.06
Rot. Bonds5

About 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride

4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 120723780) has the molecular formula C12H18ClN3O5S and a molecular weight of 351.81 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
PubChem CID120723780
Molecular FormulaC12H18ClN3O5S
Molecular Weight351.81 g/mol
Exact Mass351.07
IUPAC Name4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-20-12-5-4-10(7-11(12)15(16)17)21(18,19)14-9-3-2-6-13-8-9;/h4-5,7,9,13-14H,2-3,6,8H2,1H3;1H/t9-;/m1./s1
InChIKeyBQVIZEPSYANRFG-SBSPUUFOSA-N
XLogP1.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.06
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'}

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Related Compounds

4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964408
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685240

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride (CID 120723780) is 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is BQVIZEPSYANRFG-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H17N3O5S.ClH/c1-20-12-5-4-10(7-11(12)15(16)17)21(18,19)14-9-3-2-6-13-8-9;/h4-5,7,9,13-14H,2-3,6,8H2,1H3;1H/t9-;/m1./s1.
What are the key properties of 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 351.81 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).