3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid

C20H21F3N2O7S — CID 146074114

IUPAC3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O5S.C2HF3O2/c1-13-3-2-4-15(11-13)26(23,24)19-16-12-14(18(21)22)5-6-17(16)20-7-9-25-10-8-20;3-2(4,5)1(6)7/h2-6,11-12,19H,7-10H2,1H3,(H,21,22);(H,6,7)
InChIKeyYPARYZSDEJTDDD-UHFFFAOYSA-N
MW490.46 g/mol
LogP2.96
Rot. Bonds5

About 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid

3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146074114) has the molecular formula C20H21F3N2O7S and a molecular weight of 490.46 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146074114
Molecular FormulaC20H21F3N2O7S
Molecular Weight490.46 g/mol
Exact Mass490.10
IUPAC Name3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O5S.C2HF3O2/c1-13-3-2-4-15(11-13)26(23,24)19-16-12-14(18(21)22)5-6-17(16)20-7-9-25-10-8-20;3-2(4,5)1(6)7/h2-6,11-12,19H,7-10H2,1H3,(H,21,22);(H,6,7)
InChIKeyYPARYZSDEJTDDD-UHFFFAOYSA-N
XLogP2.96
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059230
3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291899
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054090
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 146074114) is 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCOCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YPARYZSDEJTDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S.C2HF3O2/c1-13-3-2-4-15(11-13)26(23,24)19-16-12-14(18(21)22)5-6-17(16)20-7-9-25-10-8-20;3-2(4,5)1(6)7/h2-6,11-12,19H,7-10H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 490.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146074114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).