N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C22H28N2O3S2 — CID 24590497

IUPACN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CCCCC4)CC2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-16-7-9-19(10-8-16)29(26,27)24-13-11-18(12-14-24)23-22(25)21-15-17-5-3-2-4-6-20(17)28-21/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,25)
InChIKeyPWDWCFWPYDOIJB-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.91
Rot. Bonds4

About N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 24590497) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID24590497
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CCCCC4)CC2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-16-7-9-19(10-8-16)29(26,27)24-13-11-18(12-14-24)23-22(25)21-15-17-5-3-2-4-6-20(17)28-21/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,25)
InChIKeyPWDWCFWPYDOIJB-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-ethylsulfonylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31835472
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
5-acetamido-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]thiophene-2-carboxamide
CID 24609619
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N'-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684358
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 56568813
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
3-hydroxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562939
2-hydroxy-4-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 30095697
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 24590497) is N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CCCCC4)CC2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is PWDWCFWPYDOIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-16-7-9-19(10-8-16)29(26,27)24-13-11-18(12-14-24)23-22(25)21-15-17-5-3-2-4-6-20(17)28-21/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,25).
What are the key properties of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 432.61 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24590497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).