N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide

C18H17NO4S — CID 2829333

IUPACN-tert-butyl-9,10-dioxoanthracene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
InChIKeyLWNJBYGFPRLQHH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.54
Rot. Bonds2

About N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide

N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide (PubChem CID 2829333) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-9,10-dioxoanthracene-2-sulfonamide
PubChem CID2829333
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-tert-butyl-9,10-dioxoanthracene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
InChIKeyLWNJBYGFPRLQHH-UHFFFAOYSA-N
XLogP2.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide?
The IUPAC name of N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide (CID 2829333) is N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide?
The InChIKey is LWNJBYGFPRLQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3.
What are the key properties of N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide?
N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide has a molecular weight of 343.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide is sourced from PubChem (CID 2829333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).