N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide

C22H29N3O4S2 — CID 10576072

IUPACN-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccc(OC)cc3c(=O)c12
InChIInChI=1S/C22H29N3O4S2/c1-5-25(6-2)12-11-23-18-9-7-15(14-24-31(4,27)28)22-20(18)21(26)17-13-16(29-3)8-10-19(17)30-22/h7-10,13,23-24H,5-6,11-12,14H2,1-4H3
InChIKeyRQTYRDUMRBSACH-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.23
Rot. Bonds10

About N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide

N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide (PubChem CID 10576072) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
PubChem CID10576072
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC NameN-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccc(OC)cc3c(=O)c12
InChIInChI=1S/C22H29N3O4S2/c1-5-25(6-2)12-11-23-18-9-7-15(14-24-31(4,27)28)22-20(18)21(26)17-13-16(29-3)8-10-19(17)30-22/h7-10,13,23-24H,5-6,11-12,14H2,1-4H3
InChIKeyRQTYRDUMRBSACH-UHFFFAOYSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide (CID 10576072) is N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide is CCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccc(OC)cc3c(=O)c12.
What is the InChIKey of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
The InChIKey is RQTYRDUMRBSACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-5-25(6-2)12-11-23-18-9-7-15(14-24-31(4,27)28)22-20(18)21(26)17-13-16(29-3)8-10-19(17)30-22/h7-10,13,23-24H,5-6,11-12,14H2,1-4H3.
What are the key properties of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide?
N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide has a molecular weight of 463.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 10576072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).