N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide

C40H36N2O8S2 — CID 70882647

IUPACN-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c(-c3ccc(NS(=O)(=O)C4CCCCC4)c4c3C(=O)c3ccccc3C4=O)ccc(NS(=O)(=O)C3CCCCC3)c21
InChIInChI=1S/C40H36N2O8S2/c43-37-27-15-7-9-17-29(27)39(45)35-31(41-51(47,48)23-11-3-1-4-12-23)21-19-25(33(35)37)26-20-22-32(42-52(49,50)24-13-5-2-6-14-24)36-34(26)38(44)28-16-8-10-18-30(28)40(36)46/h7-10,15-24,41-42H,1-6,11-14H2
InChIKeyRBBJWCDTEPMYKN-UHFFFAOYSA-N
MW736.87 g/mol
LogP7.05
Rot. Bonds7

About N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide

N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide (PubChem CID 70882647) has the molecular formula C40H36N2O8S2 and a molecular weight of 736.87 g/mol. Its IUPAC name is N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide
PubChem CID70882647
Molecular FormulaC40H36N2O8S2
Molecular Weight736.87 g/mol
Exact Mass736.19
IUPAC NameN-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c(-c3ccc(NS(=O)(=O)C4CCCCC4)c4c3C(=O)c3ccccc3C4=O)ccc(NS(=O)(=O)C3CCCCC3)c21
InChIInChI=1S/C40H36N2O8S2/c43-37-27-15-7-9-17-29(27)39(45)35-31(41-51(47,48)23-11-3-1-4-12-23)21-19-25(33(35)37)26-20-22-32(42-52(49,50)24-13-5-2-6-14-24)36-34(26)38(44)28-16-8-10-18-30(28)40(36)46/h7-10,15-24,41-42H,1-6,11-14H2
InChIKeyRBBJWCDTEPMYKN-UHFFFAOYSA-N
XLogP7.05
TPSA160.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 57.05
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide?
The IUPAC name of N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide (CID 70882647) is N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide.
What is the SMILES notation for N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide?
The canonical SMILES for N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide is O=C1c2ccccc2C(=O)c2c(-c3ccc(NS(=O)(=O)C4CCCCC4)c4c3C(=O)c3ccccc3C4=O)ccc(NS(=O)(=O)C3CCCCC3)c21.
What is the InChIKey of N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide?
The InChIKey is RBBJWCDTEPMYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O8S2/c43-37-27-15-7-9-17-29(27)39(45)35-31(41-51(47,48)23-11-3-1-4-12-23)21-19-25(33(35)37)26-20-22-32(42-52(49,50)24-13-5-2-6-14-24)36-34(26)38(44)28-16-8-10-18-30(28)40(36)46/h7-10,15-24,41-42H,1-6,11-14H2.
What are the key properties of N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide?
N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide has a molecular weight of 736.87 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide is sourced from PubChem (CID 70882647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).