N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide

C27H29N3O4S — CID 177383360

IUPACN-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCCC2)C3=O)cc1
InChIInChI=1S/C27H29N3O4S/c1-19-8-10-20(11-9-19)18-28-35(33,34)24-13-12-23-25-21(24)6-5-7-22(25)26(31)30(27(23)32)17-16-29-14-3-2-4-15-29/h5-13,28H,2-4,14-18H2,1H3
InChIKeyLZEVKRIFCLEKTO-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.71
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide

N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide (PubChem CID 177383360) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
PubChem CID177383360
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCCC2)C3=O)cc1
InChIInChI=1S/C27H29N3O4S/c1-19-8-10-20(11-9-19)18-28-35(33,34)24-13-12-23-25-21(24)6-5-7-22(25)26(31)30(27(23)32)17-16-29-14-3-2-4-15-29/h5-13,28H,2-4,14-18H2,1H3
InChIKeyLZEVKRIFCLEKTO-UHFFFAOYSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide (CID 177383360) is N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCCC2)C3=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
The InChIKey is LZEVKRIFCLEKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-19-8-10-20(11-9-19)18-28-35(33,34)24-13-12-23-25-21(24)6-5-7-22(25)26(31)30(27(23)32)17-16-29-14-3-2-4-15-29/h5-13,28H,2-4,14-18H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide?
N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide has a molecular weight of 491.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide is sourced from PubChem (CID 177383360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).