4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C24H29F3N4O7S2 — CID 146055883

IUPAC4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O5S2.C2HF3O2/c23-21(29)22(26-10-2-1-3-11-26)8-12-25(13-9-22)18-7-6-16(20(27)28)15-17(18)24-33(30,31)19-5-4-14-32-19;3-2(4,5)1(6)7/h4-7,14-15,24H,1-3,8-13H2,(H2,23,29)(H,27,28);(H,6,7)
InChIKeySCTQCUFXRVUCIV-UHFFFAOYSA-N
MW606.65 g/mol
LogP3.19
Rot. Bonds7

About 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055883) has the molecular formula C24H29F3N4O7S2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055883
Molecular FormulaC24H29F3N4O7S2
Molecular Weight606.65 g/mol
Exact Mass606.14
IUPAC Name4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O5S2.C2HF3O2/c23-21(29)22(26-10-2-1-3-11-26)8-12-25(13-9-22)18-7-6-16(20(27)28)15-17(18)24-33(30,31)19-5-4-14-32-19;3-2(4,5)1(6)7/h4-7,14-15,24H,1-3,8-13H2,(H2,23,29)(H,27,28);(H,6,7)
InChIKeySCTQCUFXRVUCIV-UHFFFAOYSA-N
XLogP3.19
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291877
N-(5-fluoro-2-piperidin-1-ylphenyl)thiophene-2-sulfonamide
CID 113092648
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059504
N-[2-(dimethylamino)ethyl]-N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059051
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43052907
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333696
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16606519
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055883) is 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is NC(=O)C1(N2CCCCC2)CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccs2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SCTQCUFXRVUCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2.C2HF3O2/c23-21(29)22(26-10-2-1-3-11-26)8-12-25(13-9-22)18-7-6-16(20(27)28)15-17(18)24-33(30,31)19-5-4-14-32-19;3-2(4,5)1(6)7/h4-7,14-15,24H,1-3,8-13H2,(H2,23,29)(H,27,28);(H,6,7).
What are the key properties of 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 606.65 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).