3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride

C13H19ClFN3O5S — CID 120725233

IUPAC3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NC2CCNCC2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18FN3O5S.ClH/c1-8-7-15-4-3-11(8)16-23(20,21)9-5-10(14)13(22-2)12(6-9)17(18)19;/h5-6,8,11,15-16H,3-4,7H2,1-2H3;1H
InChIKeyOBUVQPDVNZVFAP-UHFFFAOYSA-N
MW383.83 g/mol
LogP1.44
Rot. Bonds5

About 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride

3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120725233) has the molecular formula C13H19ClFN3O5S and a molecular weight of 383.83 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120725233
Molecular FormulaC13H19ClFN3O5S
Molecular Weight383.83 g/mol
Exact Mass383.07
IUPAC Name3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NC2CCNCC2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18FN3O5S.ClH/c1-8-7-15-4-3-11(8)16-23(20,21)9-5-10(14)13(22-2)12(6-9)17(18)19;/h5-6,8,11,15-16H,3-4,7H2,1-2H3;1H
InChIKeyOBUVQPDVNZVFAP-UHFFFAOYSA-N
XLogP1.44
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 51.44
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-3,5-dimethyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725107
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724741
4-methoxy-3-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725010
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451
4-tert-butyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725276
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120711382
4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725020
2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725186
4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride (CID 120725233) is 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride is COc1c(F)cc(S(=O)(=O)NC2CCNCC2C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is OBUVQPDVNZVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O5S.ClH/c1-8-7-15-4-3-11(8)16-23(20,21)9-5-10(14)13(22-2)12(6-9)17(18)19;/h5-6,8,11,15-16H,3-4,7H2,1-2H3;1H.
What are the key properties of 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride?
3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 383.83 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).