N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C19H20N4O3S — CID 4065177

IUPACN-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILES[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20N4O3S/c20-18-17-9-2-1-6-15(17)13-23(18)21-19(24)14-7-5-8-16(12-14)27(25,26)22-10-3-4-11-22/h1-2,5-9,12,20H,3-4,10-11,13H2,(H,21,24)/b20-18+
InChIKeyUUYMVEYEHCUKIP-CZIZESTLSA-N
MW384.46 g/mol
LogP1.96
Rot. Bonds4

About N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4065177) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4065177
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILES[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20N4O3S/c20-18-17-9-2-1-6-15(17)13-23(18)21-19(24)14-7-5-8-16(12-14)27(25,26)22-10-3-4-11-22/h1-2,5-9,12,20H,3-4,10-11,13H2,(H,21,24)/b20-18+
InChIKeyUUYMVEYEHCUKIP-CZIZESTLSA-N
XLogP1.96
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 4065177) is N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is [H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is UUYMVEYEHCUKIP-CZIZESTLSA-N. The full InChI is InChI=1S/C19H20N4O3S/c20-18-17-9-2-1-6-15(17)13-23(18)21-19(24)14-7-5-8-16(12-14)27(25,26)22-10-3-4-11-22/h1-2,5-9,12,20H,3-4,10-11,13H2,(H,21,24)/b20-18+.
What are the key properties of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 384.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4065177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).