N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide

C15H13Cl2NO3S — CID 3555044

IUPACN-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)c(C)c1
InChIInChI=1S/C15H13Cl2NO3S/c1-8-4-9(2)15(10(3)5-8)22(20,21)18-11-6-12(16)14(19)13(17)7-11/h4-7H,1-3H3
InChIKeyNXCAWRWAFBFGHE-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.57
Rot. Bonds2

About N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide

N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 3555044) has the molecular formula C15H13Cl2NO3S and a molecular weight of 358.25 g/mol. Its IUPAC name is N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
PubChem CID3555044
Molecular FormulaC15H13Cl2NO3S
Molecular Weight358.25 g/mol
Exact Mass357.00
IUPAC NameN-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)c(C)c1
InChIInChI=1S/C15H13Cl2NO3S/c1-8-4-9(2)15(10(3)5-8)22(20,21)18-11-6-12(16)14(19)13(17)7-11/h4-7H,1-3H3
InChIKeyNXCAWRWAFBFGHE-UHFFFAOYSA-N
XLogP3.57
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
CID 6017328
(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
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
CID 4558218
2,4,6-trimethyl-N-(oxomethylidene)benzenesulfonamide
CID 82080794
N,N-dimethyl-N'-(2,4,6-trimethylphenyl)sulfonylmethanimidamide
CID 165176417
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
N-[bis(methylsulfanyl)methylidene]-2,4,6-trimethylbenzenesulfonamide
CID 11141222
2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one
CID 171384065
sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate
CID 131697927
(NE)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3-nitrobenzenesulfonamide
CID 18558914
2-tert-butylsulfonyl-1,3,5-trimethylbenzene
CID 4069856

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide (CID 3555044) is N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)c(C)c1.
What is the InChIKey of N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is NXCAWRWAFBFGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3S/c1-8-4-9(2)15(10(3)5-8)22(20,21)18-11-6-12(16)14(19)13(17)7-11/h4-7H,1-3H3.
What are the key properties of N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 358.25 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 3555044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).