N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide

C21H28N2O3S3 — CID 20732111

IUPACN-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCC(CS)N(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H28N2O3S3/c1-18(17-27)23(12-11-22-13-15-26-16-14-22)29(24,25)21-9-7-20(8-10-21)28-19-5-3-2-4-6-19/h2-10,18,27H,11-17H2,1H3
InChIKeyTXWWHSNMJCCRHS-UHFFFAOYSA-N
MW452.67 g/mol
LogP3.48
Rot. Bonds9

About N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide

N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 20732111) has the molecular formula C21H28N2O3S3 and a molecular weight of 452.67 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
PubChem CID20732111
Molecular FormulaC21H28N2O3S3
Molecular Weight452.67 g/mol
Exact Mass452.13
IUPAC NameN-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCC(CS)N(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H28N2O3S3/c1-18(17-27)23(12-11-22-13-15-26-16-14-22)29(24,25)21-9-7-20(8-10-21)28-19-5-3-2-4-6-19/h2-10,18,27H,11-17H2,1H3
InChIKeyTXWWHSNMJCCRHS-UHFFFAOYSA-N
XLogP3.48
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide 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

(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 57235531
(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 70293973
2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
CID 18703604
(2R)-N-hydroxy-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanamide
CID 15463780
tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate
CID 54351681
N-[(2R)-1-hydroxypropan-2-yl]-N-(2-morpholin-4-ylethyl)-4-pentylbenzenesulfonamide
CID 20732018
4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711748
S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
CID 59983829
3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide
CID 18703621
(2R)-2-[[4-(benzenesulfonamido)phenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-hydroxy-3-methylbutanamide
CID 59910371
N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 89459867
N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide
CID 23380543

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide (CID 20732111) is N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide is CC(CS)N(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is TXWWHSNMJCCRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S3/c1-18(17-27)23(12-11-22-13-15-26-16-14-22)29(24,25)21-9-7-20(8-10-21)28-19-5-3-2-4-6-19/h2-10,18,27H,11-17H2,1H3.
What are the key properties of N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 452.67 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 20732111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).