N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide

C21H20N2O4S — CID 1247173

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1
InChIInChI=1S/C21H20N2O4S/c1-15-6-11-20(27-15)21(24)22-18-7-9-19(10-8-18)28(25,26)23-13-12-16-4-2-3-5-17(16)14-23/h2-11H,12-14H2,1H3,(H,22,24)
InChIKeyLRKCVEQYJKWQCN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.59
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide (PubChem CID 1247173) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide
PubChem CID1247173
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1
InChIInChI=1S/C21H20N2O4S/c1-15-6-11-20(27-15)21(24)22-18-7-9-19(10-8-18)28(25,26)23-13-12-16-4-2-3-5-17(16)14-23/h2-11H,12-14H2,1H3,(H,22,24)
InChIKeyLRKCVEQYJKWQCN-UHFFFAOYSA-N
XLogP3.59
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4800571
3-(methoxymethyl)-N-(3-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4316625
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4798391
N-{4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]phenyl}furan-2-carboxamide
CID 649025
2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
N-(2-furylmethyl)-N-methyl-N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]phenylalaninamide
CID 5308286
N-[4-(biphenyl-4-ylaminomethyl)-5-methyl-furan-2-carbonyl]-2-methyl-benzenesulphonamide
CID 18444629
N-[4-(biphenyl-4-ylaminomethyl)-5-methyl-furan-2-carbonyl]-benzenesulphonamide
CID 18444630
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide
CID 52940457
N-[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]-2-furamide
CID 655792
5-ethyl-3-methyl-N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 986582
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 1015406

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide (CID 1247173) is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide?
The InChIKey is LRKCVEQYJKWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-6-11-20(27-15)21(24)22-18-7-9-19(10-8-18)28(25,26)23-13-12-16-4-2-3-5-17(16)14-23/h2-11H,12-14H2,1H3,(H,22,24).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 1247173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).