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

C27H31N3O4S2 — CID 22915332

IUPACN-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
SMILESCCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2OC)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C27H31N3O4S2/c1-4-30(5-2)17-16-28-21-15-14-19(18-29-36(32,33)24-13-9-7-11-22(24)34-3)27-25(21)26(31)20-10-6-8-12-23(20)35-27/h6-15,28-29H,4-5,16-18H2,1-3H3
InChIKeyUDKCOPIHNKTQOK-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.66
Rot. Bonds11

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

N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide (PubChem CID 22915332) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
PubChem CID22915332
Molecular FormulaC27H31N3O4S2
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC NameN-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
SMILESCCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2OC)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C27H31N3O4S2/c1-4-30(5-2)17-16-28-21-15-14-19(18-29-36(32,33)24-13-9-7-11-22(24)34-3)27-25(21)26(31)20-10-6-8-12-23(20)35-27/h6-15,28-29H,4-5,16-18H2,1-3H3
InChIKeyUDKCOPIHNKTQOK-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl](113C)methyl]methane(15N)sulfonamide
CID 10342947
[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
CID 56988541
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
1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
CID 22915306
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-b]pyridin-10-one
CID 59114351
1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 11954300
1-[3-(diethylamino)propyl]-4-(hydroxymethyl)thioxanthen-9-one
CID 102052629
1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 54601123
N-[3-(diethylamino)propyl]-4-methoxynaphthalene-1-sulfonamide
CID 4914456

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide (CID 22915332) is N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide is CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2OC)c2sc3ccccc3c(=O)c12.
What is the InChIKey of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide?
The InChIKey is UDKCOPIHNKTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-4-30(5-2)17-16-28-21-15-14-19(18-29-36(32,33)24-13-9-7-11-22(24)34-3)27-25(21)26(31)20-10-6-8-12-23(20)35-27/h6-15,28-29H,4-5,16-18H2,1-3H3.
What are the key properties of N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide?
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide has a molecular weight of 525.70 g/mol, XLogP of 4.66, 11 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]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 22915332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).