2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid

C13H16N2O7S2 — CID 3707753

IUPAC2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O7S2/c1-9(13(16)17)23-12-3-2-10(8-11(12)15(18)19)24(20,21)14-4-6-22-7-5-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyWMZQULZISBOLFC-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.18
Rot. Bonds6

About 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid

2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 3707753) has the molecular formula C13H16N2O7S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid
PubChem CID3707753
Molecular FormulaC13H16N2O7S2
Molecular Weight376.41 g/mol
Exact Mass376.04
IUPAC Name2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O7S2/c1-9(13(16)17)23-12-3-2-10(8-11(12)15(18)19)24(20,21)14-4-6-22-7-5-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyWMZQULZISBOLFC-UHFFFAOYSA-N
XLogP1.18
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl {[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]thio}acetate
CID 4325408
Ethyl 2-({4-[(4-methylpiperidin-1-YL)sulfonyl]-2-nitrophenyl}sulfanyl)acetate
CID 4386265
Ethyl ({4-[(diethylamino)sulfonyl]-2-nitrophenyl}thio)acetate
CID 4568691
Methyl {[4-(morpholin-4-ylsulfonyl)-2-nitrophenyl]thio}acetate
CID 12005639
4-[1-(2-Nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
Ethyl 2-({4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl}sulfanyl)acetate
CID 4158516
Methyl 2-({4-[(4-methylpiperidin-1-YL)sulfonyl]-2-nitrophenyl}sulfanyl)acetate
CID 4411162
Ethyl {[2-nitro-4-(pyrrolidin-1-ylsulfonyl)phenyl]thio}acetate
CID 4458438
2-{4-[(2-Methylpropyl)sulfanyl]-3-nitrobenzenesulfonamido}acetic acid
CID 4992784
Ethyl 2-{[2-nitro-4-(piperidine-1-sulfonyl)phenyl]sulfanyl}acetate
CID 9551052
Ethyl 2-{[4-(dibutylsulfamoyl)-2-nitrophenyl]sulfanyl}acetate
CID 9551053
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 24980251

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid (CID 3707753) is 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid is CC(Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is WMZQULZISBOLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S2/c1-9(13(16)17)23-12-3-2-10(8-11(12)15(18)19)24(20,21)14-4-6-22-7-5-14/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid?
2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 376.41 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 3707753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).