N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide

C17H18FN3O4S — CID 178194828

IUPACN-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C17H18FN3O4S/c18-13-3-1-2-12(10-13)16-8-9-19-11-17(16)20-26(24,25)15-6-4-14(5-7-15)21(22)23/h1-7,10,16-17,19-20H,8-9,11H2/t16-,17-/m0/s1
InChIKeyYTQNFQSWASPOEU-IRXDYDNUSA-N
MW379.41 g/mol
LogP2.16
Rot. Bonds5

About N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide

N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide (PubChem CID 178194828) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
PubChem CID178194828
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC NameN-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C17H18FN3O4S/c18-13-3-1-2-12(10-13)16-8-9-19-11-17(16)20-26(24,25)15-6-4-14(5-7-15)21(22)23/h1-7,10,16-17,19-20H,8-9,11H2/t16-,17-/m0/s1
InChIKeyYTQNFQSWASPOEU-IRXDYDNUSA-N
XLogP2.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.16
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'}

Analyze N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-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

N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
CID 178191044
N-[(3S,4R)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494148
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120724371
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685503
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-4-ethoxybenzenesulfonamide
CID 120724398
N-[4-(3-fluorophenyl)piperidin-3-yl]-2-methylprop-2-enamide
CID 165440649
3-fluoro-4-(3-fluorophenyl)piperidine
CID 83855496
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzenesulfonamide;hydrochloride
CID 120724373
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide (CID 178194828) is N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
The InChIKey is YTQNFQSWASPOEU-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c18-13-3-1-2-12(10-13)16-8-9-19-11-17(16)20-26(24,25)15-6-4-14(5-7-15)21(22)23/h1-7,10,16-17,19-20H,8-9,11H2/t16-,17-/m0/s1.
What are the key properties of N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide has a molecular weight of 379.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 178194828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).