N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide

C20H18BrNO3S — CID 40910756

IUPACN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H18BrNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12H,1-3H3
InChIKeyUAQZTFNHYKADTI-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.64
Rot. Bonds2

About N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide

N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide (PubChem CID 40910756) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
PubChem CID40910756
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H18BrNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12H,1-3H3
InChIKeyUAQZTFNHYKADTI-UHFFFAOYSA-N
XLogP4.64
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.64
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide
CID 5119790
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 21236165
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 3426626
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
(NE)-4-fluoro-N-[3-(3-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 22524938

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide (CID 40910756) is N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide?
The InChIKey is UAQZTFNHYKADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12H,1-3H3.
What are the key properties of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide?
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide has a molecular weight of 432.34 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 40910756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).