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

C16H16ClNO3S — CID 7731187

IUPAC4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C16H16ClNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10H,1-3H3
InChIKeyFGYUTFWIZLAXSO-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.38
Rot. Bonds2

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

4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 7731187) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID7731187
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C16H16ClNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10H,1-3H3
InChIKeyFGYUTFWIZLAXSO-UHFFFAOYSA-N
XLogP3.38
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.38
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-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2,4,5-trimethylbenzenesulfonamide
CID 4558218
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
(NZ)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)-4-ethylbenzenesulfonamide
CID 6114584
N-[3-(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400368
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 7731187) is 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N=C2C=CC(=O)C(Cl)=C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is FGYUTFWIZLAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10H,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 337.83 g/mol, XLogP of 3.38, 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-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 7731187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).