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

C17H17F2N3O4S — CID 178191044

IUPACN-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H17F2N3O4S/c18-15-6-1-11(9-16(15)19)14-7-8-20-10-17(14)21-27(25,26)13-4-2-12(3-5-13)22(23)24/h1-6,9,14,17,20-21H,7-8,10H2/t14-,17-/m0/s1
InChIKeyPMFLPMAUCVSVRQ-YOEHRIQHSA-N
MW397.40 g/mol
LogP2.30
Rot. Bonds5

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

N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide (PubChem CID 178191044) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
PubChem CID178191044
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC NameN-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H17F2N3O4S/c18-15-6-1-11(9-16(15)19)14-7-8-20-10-17(14)21-27(25,26)13-4-2-12(3-5-13)22(23)24/h1-6,9,14,17,20-21H,7-8,10H2/t14-,17-/m0/s1
InChIKeyPMFLPMAUCVSVRQ-YOEHRIQHSA-N
XLogP2.30
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.30
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'}

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Related Compounds

N-[(3S,4R)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494148
N-[(3R,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide
CID 178194828
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120724371
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-4-ethoxybenzenesulfonamide
CID 120724398
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzenesulfonamide;hydrochloride
CID 120724373
N-[4-(3,4-difluorophenyl)piperidin-3-yl]propane-1-sulfonamide;hydrochloride
CID 120724421
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120724389
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-4-methoxy-2-methylbenzenesulfonamide
CID 120724358
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-dimethylmorpholine-4-sulfonamide;hydrochloride
CID 120724417
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-1-(3-methoxyphenyl)methanesulfonamide
CID 120724404
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722842

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide (CID 178191044) is N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
The InChIKey is PMFLPMAUCVSVRQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c18-15-6-1-11(9-16(15)19)14-7-8-20-10-17(14)21-27(25,26)13-4-2-12(3-5-13)22(23)24/h1-6,9,14,17,20-21H,7-8,10H2/t14-,17-/m0/s1.
What are the key properties of N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide?
N-[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide has a molecular weight of 397.40 g/mol, XLogP of 2.30, 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-(3,4-difluorophenyl)piperidin-3-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 178191044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).