N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide

C24H21NO4S — CID 3787610

IUPACN-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide
SMILESCc1ccc(CCNS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C24H21NO4S/c1-15-10-11-17(16(2)14-15)12-13-25-30(28,29)21-9-5-8-20-22(21)24(27)19-7-4-3-6-18(19)23(20)26/h3-11,14,25H,12-13H2,1-2H3
InChIKeyNGCXHKKXEMFCGN-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.60
Rot. Bonds5

About N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide

N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide (PubChem CID 3787610) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide
PubChem CID3787610
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC NameN-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide
SMILESCc1ccc(CCNS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C24H21NO4S/c1-15-10-11-17(16(2)14-15)12-13-25-30(28,29)21-9-5-8-20-22(21)24(27)19-7-4-3-6-18(19)23(20)26/h3-11,14,25H,12-13H2,1-2H3
InChIKeyNGCXHKKXEMFCGN-UHFFFAOYSA-N
XLogP3.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.60
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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Related Compounds

2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 3685302
N-ethyl-9,10-dioxoanthracene-1-sulfonamide
CID 3256725
N-[2-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 3865899
3,5-dichloro-N-[2-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 3669015
N-[2-(2,4-dimethylphenyl)ethyl]ethanesulfonamide
CID 47429985
9,10-dioxo-N-(2-phenoxyethyl)anthracene-1-sulfonamide
CID 3855904
3-acetyl-N-[2-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 48629818
2-amino-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 22722440
N-[2-(2,4-dimethylphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3861014
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide
CID 74227907
5-amino-2-methyl-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 78984276
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide (CID 3787610) is N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide is Cc1ccc(CCNS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide?
The InChIKey is NGCXHKKXEMFCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-15-10-11-17(16(2)14-15)12-13-25-30(28,29)21-9-5-8-20-22(21)24(27)19-7-4-3-6-18(19)23(20)26/h3-11,14,25H,12-13H2,1-2H3.
What are the key properties of N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide?
N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide has a molecular weight of 419.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)ethyl]-9,10-dioxoanthracene-1-sulfonamide is sourced from PubChem (CID 3787610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).