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

C15H14ClNO3S — CID 6017328

IUPAC(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C=CC(=O)C(Cl)=C2)c(C)c1
InChIInChI=1S/C15H14ClNO3S/c1-9-6-10(2)15(11(3)7-9)21(19,20)17-12-4-5-14(18)13(16)8-12/h4-8H,1-3H3/b17-12-
InChIKeyBBRMKSTVHDPHOJ-ATVHPVEESA-N
MW323.80 g/mol
LogP3.00
Rot. Bonds2

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

(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 6017328) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
PubChem CID6017328
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C=CC(=O)C(Cl)=C2)c(C)c1
InChIInChI=1S/C15H14ClNO3S/c1-9-6-10(2)15(11(3)7-9)21(19,20)17-12-4-5-14(18)13(16)8-12/h4-8H,1-3H3/b17-12-
InChIKeyBBRMKSTVHDPHOJ-ATVHPVEESA-N
XLogP3.00
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide (CID 6017328) is (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)/N=C2/C=CC(=O)C(Cl)=C2)c(C)c1.
What is the InChIKey of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BBRMKSTVHDPHOJ-ATVHPVEESA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9-6-10(2)15(11(3)7-9)21(19,20)17-12-4-5-14(18)13(16)8-12/h4-8H,1-3H3/b17-12-.
What are the key properties of (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide?
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 323.80 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 6017328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).