N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid

C21H25F3N2O7S2 — CID 3242575

IUPACN-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C19H23F3N2O3S2.C2H2O4/c20-19(21,22)16-4-1-6-18(14-16)29(25,26)24(15-17-5-2-13-28-17)8-3-7-23-9-11-27-12-10-23;3-1(4)2(5)6/h1-2,4-6,13-14H,3,7-12,15H2;(H,3,4)(H,5,6)
InChIKeyCGMNBLFZPSMRIR-UHFFFAOYSA-N
MW538.57 g/mol
LogP2.84
Rot. Bonds8

About N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid

N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid (PubChem CID 3242575) has the molecular formula C21H25F3N2O7S2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid
PubChem CID3242575
Molecular FormulaC21H25F3N2O7S2
Molecular Weight538.57 g/mol
Exact Mass538.11
IUPAC NameN-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C19H23F3N2O3S2.C2H2O4/c20-19(21,22)16-4-1-6-18(14-16)29(25,26)24(15-17-5-2-13-28-17)8-3-7-23-9-11-27-12-10-23;3-1(4)2(5)6/h1-2,4-6,13-14H,3,7-12,15H2;(H,3,4)(H,5,6)
InChIKeyCGMNBLFZPSMRIR-UHFFFAOYSA-N
XLogP2.84
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid (CID 3242575) is N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid?
The InChIKey is CGMNBLFZPSMRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3S2.C2H2O4/c20-19(21,22)16-4-1-6-18(14-16)29(25,26)24(15-17-5-2-13-28-17)8-3-7-23-9-11-27-12-10-23;3-1(4)2(5)6/h1-2,4-6,13-14H,3,7-12,15H2;(H,3,4)(H,5,6).
What are the key properties of N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid?
N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid has a molecular weight of 538.57 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide;oxalic acid is sourced from PubChem (CID 3242575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).