N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C28H21N3O4S — CID 23743625

IUPACN-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C28H21N3O4S/c29-18-20-10-13-24(14-11-20)31-27(32)17-26(28(31)33)30(19-21-6-2-1-3-7-21)36(34,35)25-15-12-22-8-4-5-9-23(22)16-25/h1-16,26H,17,19H2
InChIKeyJBKXNPLQWLABFY-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.23
Rot. Bonds6

About N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide

N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 23743625) has the molecular formula C28H21N3O4S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID23743625
Molecular FormulaC28H21N3O4S
Molecular Weight495.56 g/mol
Exact Mass495.13
IUPAC NameN-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C28H21N3O4S/c29-18-20-10-13-24(14-11-20)31-27(32)17-26(28(31)33)30(19-21-6-2-1-3-7-21)36(34,35)25-15-12-22-8-4-5-9-23(22)16-25/h1-16,26H,17,19H2
InChIKeyJBKXNPLQWLABFY-UHFFFAOYSA-N
XLogP4.23
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
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-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 23743625) is N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide is N#Cc1ccc(N2C(=O)CC(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1.
What is the InChIKey of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is JBKXNPLQWLABFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4S/c29-18-20-10-13-24(14-11-20)31-27(32)17-26(28(31)33)30(19-21-6-2-1-3-7-21)36(34,35)25-15-12-22-8-4-5-9-23(22)16-25/h1-16,26H,17,19H2.
What are the key properties of N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 495.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 23743625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).