N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide

C16H23N3O3S — CID 97313149

IUPACN-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O3S/c1-13(20)17-16-7-4-9-18(12-16)23(21,22)19-10-8-14-5-2-3-6-15(14)11-19/h2-3,5-6,16H,4,7-12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKeyQYGUFYOPSBQHST-INIZCTEOSA-N
MW337.44 g/mol
LogP0.89
Rot. Bonds3

About N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide

N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide (PubChem CID 97313149) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide
PubChem CID97313149
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC NameN-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O3S/c1-13(20)17-16-7-4-9-18(12-16)23(21,22)19-10-8-14-5-2-3-6-15(14)11-19/h2-3,5-6,16H,4,7-12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKeyQYGUFYOPSBQHST-INIZCTEOSA-N
XLogP0.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide (CID 97313149) is N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide is CC(=O)N[C@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide?
The InChIKey is QYGUFYOPSBQHST-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-13(20)17-16-7-4-9-18(12-16)23(21,22)19-10-8-14-5-2-3-6-15(14)11-19/h2-3,5-6,16H,4,7-12H2,1H3,(H,17,20)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide?
N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide has a molecular weight of 337.44 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 97313149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).