N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide

C17H25N3O2S — CID 694499

IUPACN-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CN2CCCC2)N2CCCC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-15-6-8-16(9-7-15)23(21,22)18-17(20-12-4-5-13-20)14-19-10-2-3-11-19/h6-9H,2-5,10-14H2,1H3
InChIKeyBFTBKOAKYFFPBW-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.27
Rot. Bonds4

About N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide

N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide (PubChem CID 694499) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide
PubChem CID694499
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C(CN2CCCC2)N2CCCC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-15-6-8-16(9-7-15)23(21,22)18-17(20-12-4-5-13-20)14-19-10-2-3-11-19/h6-9H,2-5,10-14H2,1H3
InChIKeyBFTBKOAKYFFPBW-UHFFFAOYSA-N
XLogP2.27
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide (CID 694499) is N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C(CN2CCCC2)N2CCCC2)cc1.
What is the InChIKey of N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide?
The InChIKey is BFTBKOAKYFFPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-15-6-8-16(9-7-15)23(21,22)18-17(20-12-4-5-13-20)14-19-10-2-3-11-19/h6-9H,2-5,10-14H2,1H3.
What are the key properties of N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide?
N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 694499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).