N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide

C18H18F3IN2O2S — CID 58133055

IUPACN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F)C1CCNCC1
InChIInChI=1S/C18H18F3IN2O2S/c19-15-3-4-17(24-27(25,26)13-5-7-23-8-6-13)14(18(15)21)9-11-1-2-12(22)10-16(11)20/h1-4,10,13,23-24H,5-9H2
InChIKeyJCENMALWMMKENH-UHFFFAOYSA-N
MW510.32 g/mol
LogP3.79
Rot. Bonds5

About N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide (PubChem CID 58133055) has the molecular formula C18H18F3IN2O2S and a molecular weight of 510.32 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
PubChem CID58133055
Molecular FormulaC18H18F3IN2O2S
Molecular Weight510.32 g/mol
Exact Mass510.01
IUPAC NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F)C1CCNCC1
InChIInChI=1S/C18H18F3IN2O2S/c19-15-3-4-17(24-27(25,26)13-5-7-23-8-6-13)14(18(15)21)9-11-1-2-12(22)10-16(11)20/h1-4,10,13,23-24H,5-9H2
InChIKeyJCENMALWMMKENH-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide
CID 158457810
N-(4-chloro-2-iodophenyl)piperidine-4-sulfonamide
CID 107626790
N-[3,4-difluoro-2-[[2-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]methyl]phenyl]cyclopropanesulfonamide
CID 58133117
N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
CID 59636578
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide
CID 58133017
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide
CID 58133059
N-(2-bromo-4-chlorophenyl)piperidine-4-sulfonamide
CID 81280206
N-(2,4-difluorophenyl)pyrrolidine-3-sulfonamide
CID 65420908
N-[3,4-difluoro-2-[(2-fluoro-4-methylphenyl)methyl]phenyl]methanesulfonamide
CID 160737996
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]cyclopropane-1-sulfonamide
CID 58133010

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide?
The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide (CID 58133055) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1Cc1ccc(I)cc1F)C1CCNCC1.
What is the InChIKey of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide?
The InChIKey is JCENMALWMMKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3IN2O2S/c19-15-3-4-17(24-27(25,26)13-5-7-23-8-6-13)14(18(15)21)9-11-1-2-12(22)10-16(11)20/h1-4,10,13,23-24H,5-9H2.
What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide?
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide has a molecular weight of 510.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide is sourced from PubChem (CID 58133055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).