1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid

C27H27N3O7S2 — CID 3023216

IUPAC1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1ccc(S(=O)(=O)NC2CCC(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)CC2)cc1
InChIInChI=1S/C27H27N3O7S2/c1-15-6-12-18(13-7-15)38(33,34)30-17-10-8-16(9-11-17)29-21-14-22(39(35,36)37)25(28)24-23(21)26(31)19-4-2-3-5-20(19)27(24)32/h2-7,12-14,16-17,29-30H,8-11,28H2,1H3,(H,35,36,37)
InChIKeyGZWZMRKMWJEDQP-UHFFFAOYSA-N
MW569.66 g/mol
LogP3.30
Rot. Bonds6

About 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 3023216) has the molecular formula C27H27N3O7S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID3023216
Molecular FormulaC27H27N3O7S2
Molecular Weight569.66 g/mol
Exact Mass569.13
IUPAC Name1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1ccc(S(=O)(=O)NC2CCC(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)CC2)cc1
InChIInChI=1S/C27H27N3O7S2/c1-15-6-12-18(13-7-15)38(33,34)30-17-10-8-16(9-11-17)29-21-14-22(39(35,36)37)25(28)24-23(21)26(31)19-4-2-3-5-20(19)27(24)32/h2-7,12-14,16-17,29-30H,8-11,28H2,1H3,(H,35,36,37)
InChIKeyGZWZMRKMWJEDQP-UHFFFAOYSA-N
XLogP3.30
TPSA172.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Related Compounds

1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
CID 102269309
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57026545
sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
CID 56943839
CID 170850565
CID 170850565
1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane
CID 159730242
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
CID 165360009
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
1-amino-9,10-dioxo-4-(3-trimethoxysilylpropylamino)anthracene-2-sulfonic acid
CID 88887362
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid (CID 3023216) is 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid is Cc1ccc(S(=O)(=O)NC2CCC(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)CC2)cc1.
What is the InChIKey of 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is GZWZMRKMWJEDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S2/c1-15-6-12-18(13-7-15)38(33,34)30-17-10-8-16(9-11-17)29-21-14-22(39(35,36)37)25(28)24-23(21)26(31)19-4-2-3-5-20(19)27(24)32/h2-7,12-14,16-17,29-30H,8-11,28H2,1H3,(H,35,36,37).
What are the key properties of 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 569.66 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 3023216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).