N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide

C21H27N3O3S2 — CID 3035776

IUPACN-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
InChIKeyNAMOLZVVTPNNTE-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.22
Rot. Bonds9

About N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide

N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide (PubChem CID 3035776) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
PubChem CID3035776
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
InChIKeyNAMOLZVVTPNNTE-UHFFFAOYSA-N
XLogP3.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide (CID 3035776) is N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide is CCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccccc3c(=O)c12.
What is the InChIKey of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
The InChIKey is NAMOLZVVTPNNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3.
What are the key properties of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide has a molecular weight of 433.60 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 3035776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).