[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate

C28H20ClNO5S — CID 72546225

IUPAC[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(Cl)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H20ClNO5S/c1-17-6-12-20(13-7-17)36(33,34)35-24-15-14-23(30-16-18-8-10-19(29)11-9-18)25-26(24)28(32)22-5-3-2-4-21(22)27(25)31/h2-15,30H,16H2,1H3
InChIKeyOXVYDTTZLHYWNT-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.80
Rot. Bonds6

About [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate

[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (PubChem CID 72546225) has the molecular formula C28H20ClNO5S and a molecular weight of 517.99 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
PubChem CID72546225
Molecular FormulaC28H20ClNO5S
Molecular Weight517.99 g/mol
Exact Mass517.08
IUPAC Name[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(Cl)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H20ClNO5S/c1-17-6-12-20(13-7-17)36(33,34)35-24-15-14-23(30-16-18-8-10-19(29)11-9-18)25-26(24)28(32)22-5-3-2-4-21(22)27(25)31/h2-15,30H,16H2,1H3
InChIKeyOXVYDTTZLHYWNT-UHFFFAOYSA-N
XLogP5.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

Analyze [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122179
1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate
CID 23355558
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
CID 142244892
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione
CID 132525573
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
CID 54772144
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126116668

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate (CID 72546225) is [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(Cl)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is OXVYDTTZLHYWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO5S/c1-17-6-12-20(13-7-17)36(33,34)35-24-15-14-23(30-16-18-8-10-19(29)11-9-18)25-26(24)28(32)22-5-3-2-4-21(22)27(25)31/h2-15,30H,16H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate?
[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 517.99 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 72546225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).