N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C21H23N3O3S2 — CID 4578332

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14-5-2-3-12-24(14)29(26,27)16-10-8-15(9-11-16)20(25)23-21-18(13-22)17-6-4-7-19(17)28-21/h8-11,14H,2-7,12H2,1H3,(H,23,25)
InChIKeyBJNLQSASMVCHLX-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.92
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4578332) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4578332
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14-5-2-3-12-24(14)29(26,27)16-10-8-15(9-11-16)20(25)23-21-18(13-22)17-6-4-7-19(17)28-21/h8-11,14H,2-7,12H2,1H3,(H,23,25)
InChIKeyBJNLQSASMVCHLX-UHFFFAOYSA-N
XLogP3.92
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide with MolForge

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Related Compounds

N-methyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 16825453
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
ethyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23742056
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4277943
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 23941284
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4303781
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1107146
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]benzamide
CID 41149342

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 4578332) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is BJNLQSASMVCHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-5-2-3-12-24(14)29(26,27)16-10-8-15(9-11-16)20(25)23-21-18(13-22)17-6-4-7-19(17)28-21/h8-11,14H,2-7,12H2,1H3,(H,23,25).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 429.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4578332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).