1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide

C22H23N3O4S — CID 24676450

IUPAC1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H23N3O4S/c26-21-18-10-4-2-8-16(18)14-19(24-21)22(27)23-15-17-9-3-5-11-20(17)30(28,29)25-12-6-1-7-13-25/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,23,27)(H,24,26)
InChIKeyWCPACWYHHKMSGD-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.63
Rot. Bonds5

About 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide

1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide (PubChem CID 24676450) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide
PubChem CID24676450
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H23N3O4S/c26-21-18-10-4-2-8-16(18)14-19(24-21)22(27)23-15-17-9-3-5-11-20(17)30(28,29)25-12-6-1-7-13-25/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,23,27)(H,24,26)
InChIKeyWCPACWYHHKMSGD-UHFFFAOYSA-N
XLogP2.63
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-3-carboxamide
CID 119700344
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
1-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
CID 51321501
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 51926791
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26880642
7-chloro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-indole-2-carboxamide
CID 108736272
3-(methoxymethyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 24626056
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 56812625
N-[(4-methylphenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26119072
2-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 37172492
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 17442191

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide (CID 24676450) is 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide is O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide?
The InChIKey is WCPACWYHHKMSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-21-18-10-4-2-8-16(18)14-19(24-21)22(27)23-15-17-9-3-5-11-20(17)30(28,29)25-12-6-1-7-13-25/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,23,27)(H,24,26).
What are the key properties of 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide?
1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 24676450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).