2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C22H19Cl4N3O5S — CID 18894976

IUPAC2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESNC(=O)C1CCN(C(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)CC1
InChIInChI=1S/C22H19Cl4N3O5S/c23-16-14(15(22(33)34)17(24)19(26)18(16)25)21(32)28-11-2-1-3-12(8-11)35-9-13(30)29-6-4-10(5-7-29)20(27)31/h1-3,8,10H,4-7,9H2,(H2,27,31)(H,28,32)(H,33,34)
InChIKeyTUPPAAHQECGDHI-UHFFFAOYSA-N
MW579.29 g/mol
LogP5.07
Rot. Bonds7

About 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18894976) has the molecular formula C22H19Cl4N3O5S and a molecular weight of 579.29 g/mol. Its IUPAC name is 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID18894976
Molecular FormulaC22H19Cl4N3O5S
Molecular Weight579.29 g/mol
Exact Mass576.98
IUPAC Name2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESNC(=O)C1CCN(C(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)CC1
InChIInChI=1S/C22H19Cl4N3O5S/c23-16-14(15(22(33)34)17(24)19(26)18(16)25)21(32)28-11-2-1-3-12(8-11)35-9-13(30)29-6-4-10(5-7-29)20(27)31/h1-3,8,10H,4-7,9H2,(H2,27,31)(H,28,32)(H,33,34)
InChIKeyTUPPAAHQECGDHI-UHFFFAOYSA-N
XLogP5.07
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.29
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic 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

2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895912
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956
2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894783
2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895925
2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895965
2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 22784525
2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895929
2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
CID 5211269
(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
CID 97331093
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895950
2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896038

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18894976) is 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is NC(=O)C1CCN(C(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)CC1.
What is the InChIKey of 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is TUPPAAHQECGDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl4N3O5S/c23-16-14(15(22(33)34)17(24)19(26)18(16)25)21(32)28-11-2-1-3-12(8-11)35-9-13(30)29-6-4-10(5-7-29)20(27)31/h1-3,8,10H,4-7,9H2,(H2,27,31)(H,28,32)(H,33,34).
What are the key properties of 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 579.29 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18894976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).