N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide

C22H30N2O3S3 — CID 46565507

IUPACN-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cc2C1
InChIInChI=1S/C22H30N2O3S3/c1-22(2,3)16-6-7-18-15(13-16)14-19(29-18)21(25)24-10-8-17(9-11-24)23-30(26,27)20-5-4-12-28-20/h4-5,12,14,16-17,23H,6-11,13H2,1-3H3
InChIKeyDSVFGDFELSSTTF-UHFFFAOYSA-N
MW466.69 g/mol
LogP4.54
Rot. Bonds4

About N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide

N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 46565507) has the molecular formula C22H30N2O3S3 and a molecular weight of 466.69 g/mol. Its IUPAC name is N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID46565507
Molecular FormulaC22H30N2O3S3
Molecular Weight466.69 g/mol
Exact Mass466.14
IUPAC NameN-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cc2C1
InChIInChI=1S/C22H30N2O3S3/c1-22(2,3)16-6-7-18-15(13-16)14-19(29-18)21(25)24-10-8-17(9-11-24)23-30(26,27)20-5-4-12-28-20/h4-5,12,14,16-17,23H,6-11,13H2,1-3H3
InChIKeyDSVFGDFELSSTTF-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41246977
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 60607349
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60597263
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545985
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33348692
N-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide;hydrochloride
CID 119291177
[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119519986
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355111
N-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 71970091
N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 38174130
1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 7832052
N-[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 120622781

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide (CID 46565507) is N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide is CC(C)(C)C1CCc2sc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cc2C1.
What is the InChIKey of N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is DSVFGDFELSSTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S3/c1-22(2,3)16-6-7-18-15(13-16)14-19(29-18)21(25)24-10-8-17(9-11-24)23-30(26,27)20-5-4-12-28-20/h4-5,12,14,16-17,23H,6-11,13H2,1-3H3.
What are the key properties of N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 466.69 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 46565507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).