N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide

C20H24FIN4O2S — CID 88570156

IUPACN-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide
SMILESCCN1CCN(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2cc(I)ccc2F)CC1
InChIInChI=1S/C20H24FIN4O2S/c1-3-25-10-12-26(13-11-25)20(18-14-16(22)6-9-19(18)21)23-24-29(27,28)17-7-4-15(2)5-8-17/h4-9,14,24H,3,10-13H2,1-2H3/b23-20-
InChIKeyVZZIMZQTYPLJLL-ATJXCDBQSA-N
MW530.41 g/mol
LogP3.02
Rot. Bonds5

About N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 88570156) has the molecular formula C20H24FIN4O2S and a molecular weight of 530.41 g/mol. Its IUPAC name is N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide
PubChem CID88570156
Molecular FormulaC20H24FIN4O2S
Molecular Weight530.41 g/mol
Exact Mass530.06
IUPAC NameN-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide
SMILESCCN1CCN(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2cc(I)ccc2F)CC1
InChIInChI=1S/C20H24FIN4O2S/c1-3-25-10-12-26(13-11-25)20(18-14-16(22)6-9-19(18)21)23-24-29(27,28)17-7-4-15(2)5-8-17/h4-9,14,24H,3,10-13H2,1-2H3/b23-20-
InChIKeyVZZIMZQTYPLJLL-ATJXCDBQSA-N
XLogP3.02
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(E)-1-(2-fluoro-5-iodophenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 88570108
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2988153
(1Z)-2-chloro-3,6-difluoro-N-(4-methylphenyl)sulfonylbenzenecarbohydrazonoyl chloride
CID 170607858
N-[4-chloro-3-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 92673000
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
N-[2-(2-fluorobenzoyl)-4-iodophenyl]-4-methylbenzenesulfonamide
CID 91408660
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 4002847
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide (CID 88570156) is N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide is CCN1CCN(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2cc(I)ccc2F)CC1.
What is the InChIKey of N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is VZZIMZQTYPLJLL-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H24FIN4O2S/c1-3-25-10-12-26(13-11-25)20(18-14-16(22)6-9-19(18)21)23-24-29(27,28)17-7-4-15(2)5-8-17/h4-9,14,24H,3,10-13H2,1-2H3/b23-20-.
What are the key properties of N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 530.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4-ethylpiperazin-1-yl)-(2-fluoro-5-iodophenyl)methylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 88570156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).