4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

C23H28N2O4S2 — CID 23739611

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C=O)CCCC4)cc2)C1
InChIInChI=1S/C23H28N2O4S2/c1-15-11-16(2)13-25(12-15)31(28,29)18-9-7-17(8-10-18)22(27)24-23-20(14-26)19-5-3-4-6-21(19)30-23/h7-10,14-16H,3-6,11-13H2,1-2H3,(H,24,27)
InChIKeyCRJCCIVBRMKHDF-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.36
Rot. Bonds5

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (PubChem CID 23739611) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
PubChem CID23739611
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C=O)CCCC4)cc2)C1
InChIInChI=1S/C23H28N2O4S2/c1-15-11-16(2)13-25(12-15)31(28,29)18-9-7-17(8-10-18)22(27)24-23-20(14-26)19-5-3-4-6-21(19)30-23/h7-10,14-16H,3-6,11-13H2,1-2H3,(H,24,27)
InChIKeyCRJCCIVBRMKHDF-UHFFFAOYSA-N
XLogP4.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4064782
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4586001
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2678127
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16825443
N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7164210
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (CID 23739611) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C=O)CCCC4)cc2)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The InChIKey is CRJCCIVBRMKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-15-11-16(2)13-25(12-15)31(28,29)18-9-7-17(8-10-18)22(27)24-23-20(14-26)19-5-3-4-6-21(19)30-23/h7-10,14-16H,3-6,11-13H2,1-2H3,(H,24,27).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide has a molecular weight of 460.62 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 23739611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).