4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C26H23Cl3N4O3S2 — CID 11456259

IUPAC4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C26H23Cl3N4O3S2/c27-18-3-1-17(2-4-18)26(34)30-15-20-6-8-25(37-20)38(35,36)33-11-9-16(10-12-33)23-14-24(32-31-23)21-7-5-19(28)13-22(21)29/h1-8,13-14,16H,9-12,15H2,(H,30,34)(H,31,32)
InChIKeyFXDRSURDAQIVKL-UHFFFAOYSA-N
MW609.99 g/mol
LogP6.60
Rot. Bonds7

About 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 11456259) has the molecular formula C26H23Cl3N4O3S2 and a molecular weight of 609.99 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID11456259
Molecular FormulaC26H23Cl3N4O3S2
Molecular Weight609.99 g/mol
Exact Mass608.03
IUPAC Name4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C26H23Cl3N4O3S2/c27-18-3-1-17(2-4-18)26(34)30-15-20-6-8-25(37-20)38(35,36)33-11-9-16(10-12-33)23-14-24(32-31-23)21-7-5-19(28)13-22(21)29/h1-8,13-14,16H,9-12,15H2,(H,30,34)(H,31,32)
InChIKeyFXDRSURDAQIVKL-UHFFFAOYSA-N
XLogP6.60
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.99
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10301851
N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159352689
4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161299912
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
4-chloro-N-[[5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659190
4-chloro-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10229722
acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 69025617
1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid
CID 87757930

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 11456259) is 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is FXDRSURDAQIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N4O3S2/c27-18-3-1-17(2-4-18)26(34)30-15-20-6-8-25(37-20)38(35,36)33-11-9-16(10-12-33)23-14-24(32-31-23)21-7-5-19(28)13-22(21)29/h1-8,13-14,16H,9-12,15H2,(H,30,34)(H,31,32).
What are the key properties of 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 609.99 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 11456259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).