2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate

C24H21NO10S3 — CID 90724436

IUPAC2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCc1c(S(C)(=O)=O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H21NO10S3/c1-14-20(36(2,28)29)13-19(22-21(14)23(26)17-8-3-4-9-18(17)24(22)27)25-15-6-5-7-16(12-15)37(30,31)11-10-35-38(32,33)34/h3-9,12-13,25H,10-11H2,1-2H3,(H,32,33,34)
InChIKeyQIHHWKVHAXISOW-UHFFFAOYSA-N
MW579.63 g/mol
LogP2.51
Rot. Bonds8

About 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate

2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 90724436) has the molecular formula C24H21NO10S3 and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID90724436
Molecular FormulaC24H21NO10S3
Molecular Weight579.63 g/mol
Exact Mass579.03
IUPAC Name2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCc1c(S(C)(=O)=O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H21NO10S3/c1-14-20(36(2,28)29)13-19(22-21(14)23(26)17-8-3-4-9-18(17)24(22)27)25-15-6-5-7-16(12-15)37(30,31)11-10-35-38(32,33)34/h3-9,12-13,25H,10-11H2,1-2H3,(H,32,33,34)
InChIKeyQIHHWKVHAXISOW-UHFFFAOYSA-N
XLogP2.51
TPSA178.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene
CID 21115182
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-9,10-dioxo-4-[3-(2-sulfooxyethylsulfonyl)anilino]-4a,9a-dihydroanthracene-2-sulfonic acid
CID 90287178
CID 71308378
CID 71308378
1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 11240315
disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate
CID 87737405
1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 136674679
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate (CID 90724436) is 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate is Cc1c(S(C)(=O)=O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is QIHHWKVHAXISOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO10S3/c1-14-20(36(2,28)29)13-19(22-21(14)23(26)17-8-3-4-9-18(17)24(22)27)25-15-6-5-7-16(12-15)37(30,31)11-10-35-38(32,33)34/h3-9,12-13,25H,10-11H2,1-2H3,(H,32,33,34).
What are the key properties of 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 579.63 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 90724436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).