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

C19H21BrN4O3S — CID 12006257

IUPACN-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20N4O3S.BrH/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);1H/b20-18+;
InChIKeyCKSUPIZXXLFVPH-KPJFUTMLSA-N
MW465.37 g/mol
LogP2.53
Rot. Bonds4

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

N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide (PubChem CID 12006257) has the molecular formula C19H21BrN4O3S and a molecular weight of 465.37 g/mol. Its IUPAC name is N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide.

Molecular Properties

Compound NameN-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide
PubChem CID12006257
Molecular FormulaC19H21BrN4O3S
Molecular Weight465.37 g/mol
Exact Mass464.05
IUPAC NameN-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20N4O3S.BrH/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);1H/b20-18+;
InChIKeyCKSUPIZXXLFVPH-KPJFUTMLSA-N
XLogP2.53
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide?
The IUPAC name of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide (CID 12006257) is N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide.
What is the SMILES notation for N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide?
The canonical SMILES for N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide is Br.[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;hydrobromide?
The InChIKey is CKSUPIZXXLFVPH-KPJFUTMLSA-N. The full InChI is InChI=1S/C19H20N4O3S.BrH/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);1H/b20-18+;.
What are the key properties of N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide?
N-(3-imino-1H-isoindol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrobromide has a molecular weight of 465.37 g/mol, XLogP of 2.53, 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;hydrobromide is sourced from PubChem (CID 12006257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).