N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide

C20H15ClF2IN3O2S — CID 164900770

IUPACN-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(Nc3ccc(I)cc3Cl)c(F)c2F)cc1
InChIInChI=1S/C20H15ClF2IN3O2S/c1-12-2-6-15(7-3-12)30(28,29)27-25-11-13-4-8-18(20(23)19(13)22)26-17-9-5-14(24)10-16(17)21/h2-11,26-27H,1H3/b25-11+
InChIKeyFRYRSIAOIKADAG-OPEKNORGSA-N
MW561.78 g/mol
LogP5.59
Rot. Bonds6

About N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 164900770) has the molecular formula C20H15ClF2IN3O2S and a molecular weight of 561.78 g/mol. Its IUPAC name is N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID164900770
Molecular FormulaC20H15ClF2IN3O2S
Molecular Weight561.78 g/mol
Exact Mass560.96
IUPAC NameN-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(Nc3ccc(I)cc3Cl)c(F)c2F)cc1
InChIInChI=1S/C20H15ClF2IN3O2S/c1-12-2-6-15(7-3-12)30(28,29)27-25-11-13-4-8-18(20(23)19(13)22)26-17-9-5-14(24)10-16(17)21/h2-11,26-27H,1H3/b25-11+
InChIKeyFRYRSIAOIKADAG-OPEKNORGSA-N
XLogP5.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171035196
N-[(2,4-dichlorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 668213
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-[(2-bromo-4-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171034814
4-chloro-N-[(E)-(2,4-dimethylphenyl)methylideneamino]benzenesulfonamide
CID 6898223
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 1283271
N-[(Z)-(2,6-dichloro-4-pyridinyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6034697
4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide
CID 15103006
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
4-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5414860

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 164900770) is N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Nc3ccc(I)cc3Cl)c(F)c2F)cc1.
What is the InChIKey of N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is FRYRSIAOIKADAG-OPEKNORGSA-N. The full InChI is InChI=1S/C20H15ClF2IN3O2S/c1-12-2-6-15(7-3-12)30(28,29)27-25-11-13-4-8-18(20(23)19(13)22)26-17-9-5-14(24)10-16(17)21/h2-11,26-27H,1H3/b25-11+.
What are the key properties of N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 561.78 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-chloro-4-iodoanilino)-2,3-difluorophenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164900770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).