[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H21ClN2O3S2 — CID 16801815

IUPAC[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21ClN2O3S2/c20-17-8-9-18(26-17)27(24,25)22-11-4-3-7-16(22)19(23)21-12-10-14-5-1-2-6-15(14)13-21/h1-2,5-6,8-9,16H,3-4,7,10-13H2
InChIKeyMNDUASJDOYKOKB-UHFFFAOYSA-N
MW424.98 g/mol
LogP3.53
Rot. Bonds3

About [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 16801815) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID16801815
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21ClN2O3S2/c20-17-8-9-18(26-17)27(24,25)22-11-4-3-7-16(22)19(23)21-12-10-14-5-1-2-6-15(14)13-21/h1-2,5-6,8-9,16H,3-4,7,10-13H2
InChIKeyMNDUASJDOYKOKB-UHFFFAOYSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 16826687
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 41123423
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 51648857
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981629
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075

Frequently Asked Questions

What is the IUPAC name of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 16801815) is [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCc2ccccc2C1.
What is the InChIKey of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MNDUASJDOYKOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c20-17-8-9-18(26-17)27(24,25)22-11-4-3-7-16(22)19(23)21-12-10-14-5-1-2-6-15(14)13-21/h1-2,5-6,8-9,16H,3-4,7,10-13H2.
What are the key properties of [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 424.98 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 16801815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).