N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide

C21H28N4O4S2 — CID 3329871

IUPACN'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide
SMILESCc1ccc(S(=O)(=O)N/C(CN2CCCC2)=N/CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N4O4S2/c1-18-9-11-20(12-10-18)31(28,29)24-21(17-25-15-5-6-16-25)22-13-14-23-30(26,27)19-7-3-2-4-8-19/h2-4,7-12,23H,5-6,13-17H2,1H3,(H,22,24)
InChIKeySVWXGZDIPSMIAL-UHFFFAOYSA-N
MW464.61 g/mol
LogP1.75
Rot. Bonds9

About N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide

N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide (PubChem CID 3329871) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide.

Molecular Properties

Compound NameN'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide
PubChem CID3329871
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC NameN'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide
SMILESCc1ccc(S(=O)(=O)N/C(CN2CCCC2)=N/CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N4O4S2/c1-18-9-11-20(12-10-18)31(28,29)24-21(17-25-15-5-6-16-25)22-13-14-23-30(26,27)19-7-3-2-4-8-19/h2-4,7-12,23H,5-6,13-17H2,1H3,(H,22,24)
InChIKeySVWXGZDIPSMIAL-UHFFFAOYSA-N
XLogP1.75
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide?
The IUPAC name of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide (CID 3329871) is N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide.
What is the SMILES notation for N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide?
The canonical SMILES for N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide is Cc1ccc(S(=O)(=O)N/C(CN2CCCC2)=N/CCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide?
The InChIKey is SVWXGZDIPSMIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-18-9-11-20(12-10-18)31(28,29)24-21(17-25-15-5-6-16-25)22-13-14-23-30(26,27)19-7-3-2-4-8-19/h2-4,7-12,23H,5-6,13-17H2,1H3,(H,22,24).
What are the key properties of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide?
N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide has a molecular weight of 464.61 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylethanimidamide is sourced from PubChem (CID 3329871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).