3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid

C20H32N2O5S2 — CID 118136936

IUPAC3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C20H32N2O5S2/c1-20(2,22-10-13-27-14-11-22)19(23)17-5-7-18(8-6-17)28-15-12-21(3)9-4-16-29(24,25)26/h5-8H,4,9-16H2,1-3H3,(H,24,25,26)
InChIKeyNKKOTKOIUGOHBN-UHFFFAOYSA-N
MW444.62 g/mol
LogP2.28
Rot. Bonds11

About 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid

3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid (PubChem CID 118136936) has the molecular formula C20H32N2O5S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid
PubChem CID118136936
Molecular FormulaC20H32N2O5S2
Molecular Weight444.62 g/mol
Exact Mass444.18
IUPAC Name3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C20H32N2O5S2/c1-20(2,22-10-13-27-14-11-22)19(23)17-5-7-18(8-6-17)28-15-12-21(3)9-4-16-29(24,25)26/h5-8H,4,9-16H2,1-3H3,(H,24,25,26)
InChIKeyNKKOTKOIUGOHBN-UHFFFAOYSA-N
XLogP2.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid 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

lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-methyl-2-morpholin-4-yl-1-[4-(3-trimethoxysilylpropylsulfanyl)phenyl]propan-1-one
CID 58085412
2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755071
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
3-[4-[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]phenyl]sulfanylpropanoic acid
CID 144999392
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
CID 144999377
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid (CID 118136936) is 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)CCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid?
The InChIKey is NKKOTKOIUGOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S2/c1-20(2,22-10-13-27-14-11-22)19(23)17-5-7-18(8-6-17)28-15-12-21(3)9-4-16-29(24,25)26/h5-8H,4,9-16H2,1-3H3,(H,24,25,26).
What are the key properties of 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid?
3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid has a molecular weight of 444.62 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 118136936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).