3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid

C13H14N4O4S2 — CID 56880589

IUPAC3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-n2ccnn2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C13H14N4O4S2/c18-13(19)10-7-11(17-2-1-14-15-17)9-12(8-10)23(20,21)16-3-5-22-6-4-16/h1-2,7-9H,3-6H2,(H,18,19)
InChIKeyHZHNSKDYLOEGIV-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.70
Rot. Bonds4

About 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid

3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid (PubChem CID 56880589) has the molecular formula C13H14N4O4S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
PubChem CID56880589
Molecular FormulaC13H14N4O4S2
Molecular Weight354.41 g/mol
Exact Mass354.05
IUPAC Name3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-n2ccnn2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C13H14N4O4S2/c18-13(19)10-7-11(17-2-1-14-15-17)9-12(8-10)23(20,21)16-3-5-22-6-4-16/h1-2,7-9H,3-6H2,(H,18,19)
InChIKeyHZHNSKDYLOEGIV-UHFFFAOYSA-N
XLogP0.70
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56876667
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736
3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
CID 56877072
3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 56879277
3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56861096
3-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56873030
3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
CID 54531475
4-thiomorpholin-4-ylsulfonylpyridin-2-amine
CID 62145270
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56901617
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 104654542

Frequently Asked Questions

What is the IUPAC name of 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid?
The IUPAC name of 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid (CID 56880589) is 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid?
The canonical SMILES for 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid is O=C(O)c1cc(-n2ccnn2)cc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid?
The InChIKey is HZHNSKDYLOEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S2/c18-13(19)10-7-11(17-2-1-14-15-17)9-12(8-10)23(20,21)16-3-5-22-6-4-16/h1-2,7-9H,3-6H2,(H,18,19).
What are the key properties of 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid?
3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 56880589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).