N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C22H26ClN3O3S — CID 4151787

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H26ClN3O3S/c23-20-9-8-19(30(28,29)26-11-4-1-5-12-26)14-21(20)24-22(27)16-25-13-10-17-6-2-3-7-18(17)15-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2,(H,24,27)
InChIKeyNWOHMZCYIHWHKW-UHFFFAOYSA-N
MW447.99 g/mol
LogP3.51
Rot. Bonds5

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 4151787) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID4151787
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H26ClN3O3S/c23-20-9-8-19(30(28,29)26-11-4-1-5-12-26)14-21(20)24-22(27)16-25-13-10-17-6-2-3-7-18(17)15-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2,(H,24,27)
InChIKeyNWOHMZCYIHWHKW-UHFFFAOYSA-N
XLogP3.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879348
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
CID 17415444
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 98420390
(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936094
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55846263
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 5221069

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 4151787) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is NWOHMZCYIHWHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c23-20-9-8-19(30(28,29)26-11-4-1-5-12-26)14-21(20)24-22(27)16-25-13-10-17-6-2-3-7-18(17)15-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2,(H,24,27).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 447.99 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 4151787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).