5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H34F3N3O7S — CID 146055445

IUPAC5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O5S.C2HF3O2/c1-19-4-2-3-5-24(19)34(31,32)26-21-6-7-23(22(18-21)25(29)30)28-12-9-20(10-13-28)8-11-27-14-16-33-17-15-27;3-2(4,5)1(6)7/h2-7,18,20,26H,8-17H2,1H3,(H,29,30);(H,6,7)
InChIKeyWPEKXHZLYLDHLH-UHFFFAOYSA-N
MW601.64 g/mol
LogP4.07
Rot. Bonds8

About 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055445) has the molecular formula C27H34F3N3O7S and a molecular weight of 601.64 g/mol. Its IUPAC name is 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055445
Molecular FormulaC27H34F3N3O7S
Molecular Weight601.64 g/mol
Exact Mass601.21
IUPAC Name5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O5S.C2HF3O2/c1-19-4-2-3-5-24(19)34(31,32)26-21-6-7-23(22(18-21)25(29)30)28-12-9-20(10-13-28)8-11-27-14-16-33-17-15-27;3-2(4,5)1(6)7/h2-7,18,20,26H,8-17H2,1H3,(H,29,30);(H,6,7)
InChIKeyWPEKXHZLYLDHLH-UHFFFAOYSA-N
XLogP4.07
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055445) is 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WPEKXHZLYLDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S.C2HF3O2/c1-19-4-2-3-5-24(19)34(31,32)26-21-6-7-23(22(18-21)25(29)30)28-12-9-20(10-13-28)8-11-27-14-16-33-17-15-27;3-2(4,5)1(6)7/h2-7,18,20,26H,8-17H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 601.64 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).