2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid

C14H18N2O5S2 — CID 119210932

IUPAC2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESNS(=O)(=O)Cc1cccc(C(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C14H18N2O5S2/c15-23(20,21)9-10-2-1-3-11(6-10)14(19)16-4-5-22-8-12(16)7-13(17)18/h1-3,6,12H,4-5,7-9H2,(H,17,18)(H2,15,20,21)
InChIKeyLBPGUTIXBLJJMT-UHFFFAOYSA-N
MW358.44 g/mol
LogP0.51
Rot. Bonds5

About 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210932) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210932
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESNS(=O)(=O)Cc1cccc(C(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C14H18N2O5S2/c15-23(20,21)9-10-2-1-3-11(6-10)14(19)16-4-5-22-8-12(16)7-13(17)18/h1-3,6,12H,4-5,7-9H2,(H,17,18)(H2,15,20,21)
InChIKeyLBPGUTIXBLJJMT-UHFFFAOYSA-N
XLogP0.51
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210179
2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210899
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210660
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210932) is 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid is NS(=O)(=O)Cc1cccc(C(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is LBPGUTIXBLJJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c15-23(20,21)9-10-2-1-3-11(6-10)14(19)16-4-5-22-8-12(16)7-13(17)18/h1-3,6,12H,4-5,7-9H2,(H,17,18)(H2,15,20,21).
What are the key properties of 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).