4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C22H21F3N2O6S2 — CID 146055811

IUPAC4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N2O4S2.C2HF3O2/c1-2-22(14-15-7-4-3-5-8-15)18-11-10-16(20(23)24)13-17(18)21-28(25,26)19-9-6-12-27-19;3-2(4,5)1(6)7/h3-13,21H,2,14H2,1H3,(H,23,24);(H,6,7)
InChIKeyIRXHPDVNSYDOHZ-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.91
Rot. Bonds8

About 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055811) has the molecular formula C22H21F3N2O6S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055811
Molecular FormulaC22H21F3N2O6S2
Molecular Weight530.55 g/mol
Exact Mass530.08
IUPAC Name4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N2O4S2.C2HF3O2/c1-2-22(14-15-7-4-3-5-8-15)18-11-10-16(20(23)24)13-17(18)21-28(25,26)19-9-6-12-27-19;3-2(4,5)1(6)7/h3-13,21H,2,14H2,1H3,(H,23,24);(H,6,7)
InChIKeyIRXHPDVNSYDOHZ-UHFFFAOYSA-N
XLogP4.91
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292396
4-(dipropylamino)-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292359
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056054
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
N-[5-[benzyl(ethyl)amino]-2-pyridinyl]thiophene-2-sulfonamide
CID 113027614
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
N-[2-(dimethylamino)ethyl]-N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059051
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
N-[6-[benzyl(ethyl)amino]-3-pyridinyl]thiophene-2-sulfonamide
CID 113012641

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055811) is 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IRXHPDVNSYDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2.C2HF3O2/c1-2-22(14-15-7-4-3-5-8-15)18-11-10-16(20(23)24)13-17(18)21-28(25,26)19-9-6-12-27-19;3-2(4,5)1(6)7/h3-13,21H,2,14H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 530.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).