N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide

C22H20N4O3S3 — CID 24730834

IUPACN-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide
SMILESO=C(Nc1cccc2nsnc12)N1CCC(S(=O)(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C22H20N4O3S3/c27-22(23-19-2-1-3-20-21(19)25-31-24-20)26-11-8-18(9-12-26)32(28,29)17-6-4-15(5-7-17)16-10-13-30-14-16/h1-7,10,13-14,18H,8-9,11-12H2,(H,23,27)
InChIKeyQRKIVJQNUSXVSE-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.89
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide

N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide (PubChem CID 24730834) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide
PubChem CID24730834
Molecular FormulaC22H20N4O3S3
Molecular Weight484.63 g/mol
Exact Mass484.07
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide
SMILESO=C(Nc1cccc2nsnc12)N1CCC(S(=O)(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C22H20N4O3S3/c27-22(23-19-2-1-3-20-21(19)25-31-24-20)26-11-8-18(9-12-26)32(28,29)17-6-4-15(5-7-17)16-10-13-30-14-16/h1-7,10,13-14,18H,8-9,11-12H2,(H,23,27)
InChIKeyQRKIVJQNUSXVSE-UHFFFAOYSA-N
XLogP4.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743
quinoxalin-2-yl-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]methanone
CID 24730849
N-(2-methylsulfanylphenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide
CID 24731073
N-(2-cyanophenyl)-4-(4-pyrimidin-5-ylphenyl)sulfonylpiperidine-1-carboxamide
CID 24731076
4-(4-methylphenyl)sulfonyl-N-(2-methylsulfanylphenyl)piperidine-1-carboxamide
CID 24731921
1-benzofuran-5-yl-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]methanone
CID 24730850
4-(benzenesulfonyl)-N-iodopiperidine-1-carboxamide
CID 143541768
N-(2,1,3-benzothiadiazol-4-yl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboxamide
CID 72933011
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282246
(3R)-3-(benzenesulfonyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 129373851
N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline
CID 24730862
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320868

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide (CID 24730834) is N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide is O=C(Nc1cccc2nsnc12)N1CCC(S(=O)(=O)c2ccc(-c3ccsc3)cc2)CC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide?
The InChIKey is QRKIVJQNUSXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c27-22(23-19-2-1-3-20-21(19)25-31-24-20)26-11-8-18(9-12-26)32(28,29)17-6-4-15(5-7-17)16-10-13-30-14-16/h1-7,10,13-14,18H,8-9,11-12H2,(H,23,27).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 24730834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).