N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C24H21N3O4S — CID 90656660

IUPACN-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1
InChIInChI=1S/C24H21N3O4S/c1-14-11-15(2)13-16(12-14)26-21-22(27-32(30,31)17-7-4-3-5-8-17)24(29)20-18(23(21)28)9-6-10-19(20)25/h3-13,26-27H,25H2,1-2H3
InChIKeyBOXBWUSFXFNAAI-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.57
Rot. Bonds5

About N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 90656660) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID90656660
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESCc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1
InChIInChI=1S/C24H21N3O4S/c1-14-11-15(2)13-16(12-14)26-21-22(27-32(30,31)17-7-4-3-5-8-17)24(29)20-18(23(21)28)9-6-10-19(20)25/h3-13,26-27H,25H2,1-2H3
InChIKeyBOXBWUSFXFNAAI-UHFFFAOYSA-N
XLogP3.57
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,4-Dioxo-2-naphthalenyl)amino]benzenesulfonamide
CID 12387471
4-[(3,4-Dioxo-3,4-dihydro-1-naphthalenyl)amino]benzenesulfonamide
CID 367783
Benzenesulfonic acid, 2-[[9,10-dihydro-4-(methylamino)-9,10-dioxo-1-anthracenyl]amino]-5-methyl-, sodium salt (1:1)
CID 23670845
N-{4-[(acetylamino)sulfonyl]phenyl}-1-naphthamide
CID 1221316
N-(4-((2-Benzoylanilino)sulfonyl)phenyl)acetamide
CID 4227718
N-(3-anilino-1,4-dioxo-1,4-dihydro-2-naphthalenyl)benzenesulfonamide
CID 5019739
Sodium 5-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-anilinobenzenesulfonate
CID 44157520
Sodium 1-amino-4-(2,3-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate
CID 44456165
Sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate
CID 51050128
Sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate
CID 53318846
benzenesulfonic acid, 2-[(4-amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthracenyl)amino]-5-methyl-, monosodium salt
CID 23678882
(4-anilino-1,1-dioxo-2H-1$l^{6},2-benzothiazin-3-yl)-phenylmethanone
CID 1042999

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 90656660) is N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1.
What is the InChIKey of N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is BOXBWUSFXFNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-14-11-15(2)13-16(12-14)26-21-22(27-32(30,31)17-7-4-3-5-8-17)24(29)20-18(23(21)28)9-6-10-19(20)25/h3-13,26-27H,25H2,1-2H3.
What are the key properties of N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 90656660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).