1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid

C20H19NO5S — CID 154315693

IUPAC1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2NC1CCCCC1
InChIInChI=1S/C20H19NO5S/c22-19-13-8-4-5-9-14(13)20(23)17-15(19)10-11-16(27(24,25)26)18(17)21-12-6-2-1-3-7-12/h4-5,8-12,21H,1-3,6-7H2,(H,24,25,26)
InChIKeyHHVRWKLOLSAZKF-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.45
Rot. Bonds3

About 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid

1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 154315693) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID154315693
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2NC1CCCCC1
InChIInChI=1S/C20H19NO5S/c22-19-13-8-4-5-9-14(13)20(23)17-15(19)10-11-16(27(24,25)26)18(17)21-12-6-2-1-3-7-12/h4-5,8-12,21H,1-3,6-7H2,(H,24,25,26)
InChIKeyHHVRWKLOLSAZKF-UHFFFAOYSA-N
XLogP3.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
1-anilino-9,10-dioxoanthracene-2-sulfonic acid
CID 20523512
1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
6-chloro-1-(cyclohexylamino)anthracene-9,10-dione
CID 71399363
16-(cyclohexylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 791001
1-cyclohexyl-3-(9,10-dioxoanthracen-1-yl)urea
CID 5011815
CID 170850565
CID 170850565
1-(cyclohexylamino)-3-phenylindeno[1,2-c]furan-4-one
CID 132535887
1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 174812536
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57026545

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 154315693) is 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2NC1CCCCC1.
What is the InChIKey of 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is HHVRWKLOLSAZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c22-19-13-8-4-5-9-14(13)20(23)17-15(19)10-11-16(27(24,25)26)18(17)21-12-6-2-1-3-7-12/h4-5,8-12,21H,1-3,6-7H2,(H,24,25,26).
What are the key properties of 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid?
1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 385.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 154315693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).