2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid

C20H24N2O5S2 — CID 18703604

IUPAC2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H24N2O5S2/c23-20(24)16-22(11-10-21-12-14-27-15-13-21)29(25,26)19-8-6-18(7-9-19)28-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,24)
InChIKeyWPJYPWOTTFBWIA-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.25
Rot. Bonds9

About 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid

2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid (PubChem CID 18703604) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
PubChem CID18703604
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H24N2O5S2/c23-20(24)16-22(11-10-21-12-14-27-15-13-21)29(25,26)19-8-6-18(7-9-19)28-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,24)
InChIKeyWPJYPWOTTFBWIA-UHFFFAOYSA-N
XLogP2.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetate
CID 54351681
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 20732111
(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
(2R)-N-hydroxy-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanamide
CID 15463780
2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773228
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3612818
N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3958361
2-[benzylsulfonyl(2-morpholin-4-ylethyl)amino]-N-hydroxyacetamide
CID 57069387
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(2-phenylethyl)acetamide
CID 4315085
2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetic acid
CID 56694556
2-[(4-acetamidophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3634835

Frequently Asked Questions

What is the IUPAC name of 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid (CID 18703604) is 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid is O=C(O)CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid?
The InChIKey is WPJYPWOTTFBWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c23-20(24)16-22(11-10-21-12-14-27-15-13-21)29(25,26)19-8-6-18(7-9-19)28-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,24).
What are the key properties of 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid?
2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid has a molecular weight of 436.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 18703604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).