N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

C19H21BrF2N4O3S — CID 155371429

IUPACN-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILES[H]/N=C(/c1ccc(Br)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1)C(F)F
InChIInChI=1S/C19H21BrF2N4O3S/c1-29-17-5-3-13(11-16(17)26-8-6-24-7-9-26)30(27,28)25-15-10-12(20)2-4-14(15)18(23)19(21)22/h2-5,10-11,19,23-25H,6-9H2,1H3/b23-18-
InChIKeyLCGLTEWBUYZTTD-NKFKGCMQSA-N
MW503.37 g/mol
LogP3.30
Rot. Bonds7

About N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (PubChem CID 155371429) has the molecular formula C19H21BrF2N4O3S and a molecular weight of 503.37 g/mol. Its IUPAC name is N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
PubChem CID155371429
Molecular FormulaC19H21BrF2N4O3S
Molecular Weight503.37 g/mol
Exact Mass502.05
IUPAC NameN-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILES[H]/N=C(/c1ccc(Br)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1)C(F)F
InChIInChI=1S/C19H21BrF2N4O3S/c1-29-17-5-3-13(11-16(17)26-8-6-24-7-9-26)30(27,28)25-15-10-12(20)2-4-14(15)18(23)19(21)22/h2-5,10-11,19,23-25H,6-9H2,1H3/b23-18-
InChIKeyLCGLTEWBUYZTTD-NKFKGCMQSA-N
XLogP3.30
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
4-methoxy-N-[3-(1-methoxyethyl)phenyl]-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 57334668
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
CID 118181450
N-(2-chloro-4-methoxy-5-piperazin-1-ylphenyl)-3-(difluoromethoxy)benzenesulfonamide
CID 67135896
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
N-(4-tert-butylcyclohexyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18549144
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136
N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 174330732
N-[2-(difluoromethoxy)phenyl]-N-ethyl-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 56653784
4-bromo-5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)thiophene-2-sulfonamide
CID 18180179

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (CID 155371429) is N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is [H]/N=C(/c1ccc(Br)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1)C(F)F.
What is the InChIKey of N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The InChIKey is LCGLTEWBUYZTTD-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H21BrF2N4O3S/c1-29-17-5-3-13(11-16(17)26-8-6-24-7-9-26)30(27,28)25-15-10-12(20)2-4-14(15)18(23)19(21)22/h2-5,10-11,19,23-25H,6-9H2,1H3/b23-18-.
What are the key properties of N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide has a molecular weight of 503.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 155371429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).