[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate

C28H33N3O6S3 — CID 56988541

IUPAC[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
SMILESCCN(CC)CCNc1ccc(CCN(OS(C)(=O)=O)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C28H33N3O6S3/c1-4-30(5-2)20-18-29-24-16-15-21(28-26(24)27(32)23-13-9-10-14-25(23)38-28)17-19-31(37-39(3,33)34)40(35,36)22-11-7-6-8-12-22/h6-16,29H,4-5,17-20H2,1-3H3
InChIKeyMTOMDGJHUVPALS-UHFFFAOYSA-N
MW603.79 g/mol
LogP4.29
Rot. Bonds13

About [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate

[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate (PubChem CID 56988541) has the molecular formula C28H33N3O6S3 and a molecular weight of 603.79 g/mol. Its IUPAC name is [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate.

Molecular Properties

Compound Name[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
PubChem CID56988541
Molecular FormulaC28H33N3O6S3
Molecular Weight603.79 g/mol
Exact Mass603.15
IUPAC Name[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
SMILESCCN(CC)CCNc1ccc(CCN(OS(C)(=O)=O)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C28H33N3O6S3/c1-4-30(5-2)20-18-29-24-16-15-21(28-26(24)27(32)23-13-9-10-14-25(23)38-28)17-19-31(37-39(3,33)34)40(35,36)22-11-7-6-8-12-22/h6-16,29H,4-5,17-20H2,1-3H3
InChIKeyMTOMDGJHUVPALS-UHFFFAOYSA-N
XLogP4.29
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl](113C)methyl]methane(15N)sulfonamide
CID 10342947
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 22915332
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one chloride
CID 5351142
N-[[6-[2-(diethylamino)ethylamino]-5-oxothiochromeno[2,3-c]pyridin-9-yl]methyl]methanesulfonamide
CID 59114371
1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 23618429
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
CID 142807817
N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
CID 22915330
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-b]pyridin-10-one
CID 59114351
1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one
CID 102052629
1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 11954300
1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
CID 22915306
N-[[6-[2-(diethylamino)ethylamino]-5-oxothiochromeno[2,3-b]pyridin-9-yl]methyl]formamide
CID 59114365

Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate?
The IUPAC name of [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate (CID 56988541) is [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate.
What is the SMILES notation for [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate?
The canonical SMILES for [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate is CCN(CC)CCNc1ccc(CCN(OS(C)(=O)=O)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c12.
What is the InChIKey of [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate?
The InChIKey is MTOMDGJHUVPALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S3/c1-4-30(5-2)20-18-29-24-16-15-21(28-26(24)27(32)23-13-9-10-14-25(23)38-28)17-19-31(37-39(3,33)34)40(35,36)22-11-7-6-8-12-22/h6-16,29H,4-5,17-20H2,1-3H3.
What are the key properties of [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate?
[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate has a molecular weight of 603.79 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate is sourced from PubChem (CID 56988541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).