N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide

C24H15Cl8N3O4S2 — CID 3396569

IUPACN-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N=C1C(Cl)=C(Cl)C(Nc2ccccc2)(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl8N3O4S2/c25-14-6-10-17(11-7-14)40(36,37)34-21-19(27)20(28)23(24(31,32)22(21,29)30,33-16-4-2-1-3-5-16)35-41(38,39)18-12-8-15(26)9-13-18/h1-13,33,35H
InChIKeyWBGLDCWUDVTVIS-UHFFFAOYSA-N
MW757.16 g/mol
LogP7.96
Rot. Bonds7

About N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide

N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide (PubChem CID 3396569) has the molecular formula C24H15Cl8N3O4S2 and a molecular weight of 757.16 g/mol. Its IUPAC name is N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide
PubChem CID3396569
Molecular FormulaC24H15Cl8N3O4S2
Molecular Weight757.16 g/mol
Exact Mass752.80
IUPAC NameN-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N=C1C(Cl)=C(Cl)C(Nc2ccccc2)(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl8N3O4S2/c25-14-6-10-17(11-7-14)40(36,37)34-21-19(27)20(28)23(24(31,32)22(21,29)30,33-16-4-2-1-3-5-16)35-41(38,39)18-12-8-15(26)9-13-18/h1-13,33,35H
InChIKeyWBGLDCWUDVTVIS-UHFFFAOYSA-N
XLogP7.96
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.16
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide (CID 3396569) is N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide is O=S(=O)(N=C1C(Cl)=C(Cl)C(Nc2ccccc2)(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide?
The InChIKey is WBGLDCWUDVTVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl8N3O4S2/c25-14-6-10-17(11-7-14)40(36,37)34-21-19(27)20(28)23(24(31,32)22(21,29)30,33-16-4-2-1-3-5-16)35-41(38,39)18-12-8-15(26)9-13-18/h1-13,33,35H.
What are the key properties of N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide?
N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide has a molecular weight of 757.16 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3396569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).