N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide

C27H24N2O3S — CID 70683650

IUPACN-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24N2O3S/c30-27(26-16-8-12-20-9-6-7-15-25(20)26)29-19-22-11-5-4-10-21(22)17-23(29)18-28-33(31,32)24-13-2-1-3-14-24/h1-16,23,28H,17-19H2
InChIKeyLNEPZEGQSSGHKT-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.39
Rot. Bonds5

About N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide

N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide (PubChem CID 70683650) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide
PubChem CID70683650
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC NameN-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24N2O3S/c30-27(26-16-8-12-20-9-6-7-15-25(20)26)29-19-22-11-5-4-10-21(22)17-23(29)18-28-33(31,32)24-13-2-1-3-14-24/h1-16,23,28H,17-19H2
InChIKeyLNEPZEGQSSGHKT-UHFFFAOYSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide (CID 70683650) is N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide?
The InChIKey is LNEPZEGQSSGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c30-27(26-16-8-12-20-9-6-7-15-25(20)26)29-19-22-11-5-4-10-21(22)17-23(29)18-28-33(31,32)24-13-2-1-3-14-24/h1-16,23,28H,17-19H2.
What are the key properties of N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide?
N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 70683650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).