N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C20H19Cl2N3O5S3 — CID 16828358

IUPACN-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)CC1
InChIInChI=1S/C20H19Cl2N3O5S3/c1-32(27,28)15-4-2-3-5-16(15)33(29,30)25-10-8-12(9-11-25)19(26)24-20-23-18-14(31-20)7-6-13(21)17(18)22/h2-7,12H,8-11H2,1H3,(H,23,24,26)
InChIKeyLDHXFGUKDIWVLK-UHFFFAOYSA-N
MW548.50 g/mol
LogP4.05
Rot. Bonds5

About N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828358) has the molecular formula C20H19Cl2N3O5S3 and a molecular weight of 548.50 g/mol. Its IUPAC name is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16828358
Molecular FormulaC20H19Cl2N3O5S3
Molecular Weight548.50 g/mol
Exact Mass546.99
IUPAC NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)CC1
InChIInChI=1S/C20H19Cl2N3O5S3/c1-32(27,28)15-4-2-3-5-16(15)33(29,30)25-10-8-12(9-11-25)19(26)24-20-23-18-14(31-20)7-6-13(21)17(18)22/h2-7,12H,8-11H2,1H3,(H,23,24,26)
InChIKeyLDHXFGUKDIWVLK-UHFFFAOYSA-N
XLogP4.05
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide 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

N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830556
methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16828350
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
N-(6-methyl-2-pyridinyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935097
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829241
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 31892224
N-(2-methylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935080
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831696
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
N-(2,3-dimethylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935092
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828284

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828358) is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)CC1.
What is the InChIKey of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LDHXFGUKDIWVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5S3/c1-32(27,28)15-4-2-3-5-16(15)33(29,30)25-10-8-12(9-11-25)19(26)24-20-23-18-14(31-20)7-6-13(21)17(18)22/h2-7,12H,8-11H2,1H3,(H,23,24,26).
What are the key properties of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).