N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide

C17H18ClF2IN4O2S — CID 11432705

IUPACN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C17H18ClF2IN4O2S/c1-24-6-8-25(9-7-24)28(26,27)23-15-5-3-13(19)16(20)17(15)22-14-4-2-11(21)10-12(14)18/h2-5,10,22-23H,6-9H2,1H3
InChIKeyZUJNYZKWJZICRC-UHFFFAOYSA-N
MW542.78 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide

N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide (PubChem CID 11432705) has the molecular formula C17H18ClF2IN4O2S and a molecular weight of 542.78 g/mol. Its IUPAC name is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide
PubChem CID11432705
Molecular FormulaC17H18ClF2IN4O2S
Molecular Weight542.78 g/mol
Exact Mass541.99
IUPAC NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C17H18ClF2IN4O2S/c1-24-6-8-25(9-7-24)28(26,27)23-15-5-3-13(19)16(20)17(15)22-14-4-2-11(21)10-12(14)18/h2-5,10,22-23H,6-9H2,1H3
InChIKeyZUJNYZKWJZICRC-UHFFFAOYSA-N
XLogP3.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-quinoxaline-1-sulfonamide
CID 177638093
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide
CID 123740754
N-(2-((2-chloro-4-iodophenyl)amino)-3,4-difluorophenyl)-4-(isopropylamino)piperidine-1-sulfonamide
CID 9941534
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-(cyclopentylamino)piperidine-1-sulfonamide
CID 11169445
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide
CID 11203350
2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine
CID 11203540
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide
CID 11204292
1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
CID 11214588
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide
CID 11227177
1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
CID 11260850
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide
CID 11295217
4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide
CID 11295705

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide?
The IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide (CID 11432705) is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide?
The canonical SMILES for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide is CN1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1.
What is the InChIKey of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide?
The InChIKey is ZUJNYZKWJZICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2IN4O2S/c1-24-6-8-25(9-7-24)28(26,27)23-15-5-3-13(19)16(20)17(15)22-14-4-2-11(21)10-12(14)18/h2-5,10,22-23H,6-9H2,1H3.
What are the key properties of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide?
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide has a molecular weight of 542.78 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 11432705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).