4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C16H15Cl2NO3S — CID 171341883

IUPAC4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)cc1
InChIInChI=1S/C16H15Cl2NO3S/c1-16(2,3)10-4-6-12(7-5-10)23(21,22)19-11-8-13(17)15(20)14(18)9-11/h4-9H,1-3H3
InChIKeyNIKRWELKXKXTKS-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.94
Rot. Bonds2

About 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 171341883) has the molecular formula C16H15Cl2NO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID171341883
Molecular FormulaC16H15Cl2NO3S
Molecular Weight372.27 g/mol
Exact Mass371.01
IUPAC Name4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)cc1
InChIInChI=1S/C16H15Cl2NO3S/c1-16(2,3)10-4-6-12(7-5-10)23(21,22)19-11-8-13(17)15(20)14(18)9-11/h4-9H,1-3H3
InChIKeyNIKRWELKXKXTKS-UHFFFAOYSA-N
XLogP3.94
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.94
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

4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,6-trimethylbenzenesulfonamide
CID 3555044
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
(NE)-4-bromo-N-(2,3,5-trichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 21238287
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
p-t-Butylbenzenesulfonamide potassium
CID 66748434

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 171341883) is 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is NIKRWELKXKXTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3S/c1-16(2,3)10-4-6-12(7-5-10)23(21,22)19-11-8-13(17)15(20)14(18)9-11/h4-9H,1-3H3.
What are the key properties of 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 372.27 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 171341883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).