4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid

C17H23N3O4S2 — CID 46292396

IUPAC4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCCN(CCN(C)C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C17H23N3O4S2/c1-4-20(10-9-19(2)3)15-8-7-13(17(21)22)12-14(15)18-26(23,24)16-6-5-11-25-16/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyPFIFWAGULVHHMD-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.63
Rot. Bonds9

About 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid

4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 46292396) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID46292396
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCCN(CCN(C)C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C17H23N3O4S2/c1-4-20(10-9-19(2)3)15-8-7-13(17(21)22)12-14(15)18-26(23,24)16-6-5-11-25-16/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyPFIFWAGULVHHMD-UHFFFAOYSA-N
XLogP2.63
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(dipropylamino)-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292359
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055811
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055986
2-[2-(dimethylamino)ethyl-ethylamino]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054576
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
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052985
3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid
CID 63119138
4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056054
N-[2-(dimethylamino)ethyl]-N-[2-(thiophen-2-ylsulfonylamino)ethyl]acetamide
CID 113053614

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid (CID 46292396) is 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid is CCN(CCN(C)C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cccs1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is PFIFWAGULVHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-4-20(10-9-19(2)3)15-8-7-13(17(21)22)12-14(15)18-26(23,24)16-6-5-11-25-16/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid?
4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 397.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 46292396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).