N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide

C20H21N3O4S — CID 42476379

IUPACN-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C20H21N3O4S/c24-20(22-14-17-4-2-12-27-17)15-7-10-23(11-8-15)28(25,26)19-5-1-3-16-13-21-9-6-18(16)19/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,22,24)
InChIKeyQQSRSBSCSZAGNM-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.54
Rot. Bonds5

About N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide

N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide (PubChem CID 42476379) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide
PubChem CID42476379
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C20H21N3O4S/c24-20(22-14-17-4-2-12-27-17)15-7-10-23(11-8-15)28(25,26)19-5-1-3-16-13-21-9-6-18(16)19/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,22,24)
InChIKeyQQSRSBSCSZAGNM-UHFFFAOYSA-N
XLogP2.54
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide (CID 42476379) is N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide is O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is QQSRSBSCSZAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-20(22-14-17-4-2-12-27-17)15-7-10-23(11-8-15)28(25,26)19-5-1-3-16-13-21-9-6-18(16)19/h1-6,9,12-13,15H,7-8,10-11,14H2,(H,22,24).
What are the key properties of N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide?
N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-isoquinolin-5-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42476379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).