(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide

C24H23Cl3N2O4S2 — CID 21236146

IUPAC(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C(Cl)=C/C(=N\S(=O)(=O)c3c(C)cc(C)cc3C)C(Cl)=C2Cl)c(C)c1
InChIInChI=1S/C24H23Cl3N2O4S2/c1-12-7-14(3)23(15(4)8-12)34(30,31)28-19-11-18(25)22(21(27)20(19)26)29-35(32,33)24-16(5)9-13(2)10-17(24)6/h7-11H,1-6H3/b28-19+,29-22-
InChIKeyILOBAHXPWVOIRF-GWSMQPDNSA-N
MW573.95 g/mol
LogP6.32
Rot. Bonds4

About (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide

(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (PubChem CID 21236146) has the molecular formula C24H23Cl3N2O4S2 and a molecular weight of 573.95 g/mol. Its IUPAC name is (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
PubChem CID21236146
Molecular FormulaC24H23Cl3N2O4S2
Molecular Weight573.95 g/mol
Exact Mass572.02
IUPAC Name(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C(Cl)=C/C(=N\S(=O)(=O)c3c(C)cc(C)cc3C)C(Cl)=C2Cl)c(C)c1
InChIInChI=1S/C24H23Cl3N2O4S2/c1-12-7-14(3)23(15(4)8-12)34(30,31)28-19-11-18(25)22(21(27)20(19)26)29-35(32,33)24-16(5)9-13(2)10-17(24)6/h7-11H,1-6H3/b28-19+,29-22-
InChIKeyILOBAHXPWVOIRF-GWSMQPDNSA-N
XLogP6.32
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.95
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide (CID 21236146) is (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)/N=C2/C(Cl)=C/C(=N\S(=O)(=O)c3c(C)cc(C)cc3C)C(Cl)=C2Cl)c(C)c1.
What is the InChIKey of (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
The InChIKey is ILOBAHXPWVOIRF-GWSMQPDNSA-N. The full InChI is InChI=1S/C24H23Cl3N2O4S2/c1-12-7-14(3)23(15(4)8-12)34(30,31)28-19-11-18(25)22(21(27)20(19)26)29-35(32,33)24-16(5)9-13(2)10-17(24)6/h7-11H,1-6H3/b28-19+,29-22-.
What are the key properties of (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide?
(NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide has a molecular weight of 573.95 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2,4,6-trimethyl-N-[(4Z)-2,3,5-trichloro-4-(2,4,6-trimethylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 21236146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).