4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide

C14H21N3O2S — CID 3079984

IUPAC4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide
SMILESCCCCN1CCCC1=NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O2S/c1-2-3-10-17-11-4-5-14(17)16-20(18,19)13-8-6-12(15)7-9-13/h6-9H,2-5,10-11,15H2,1H3
InChIKeyIBAHCHOCDXMEGE-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.25
Rot. Bonds5

About 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide

4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide (PubChem CID 3079984) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide
PubChem CID3079984
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide
SMILESCCCCN1CCCC1=NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O2S/c1-2-3-10-17-11-4-5-14(17)16-20(18,19)13-8-6-12(15)7-9-13/h6-9H,2-5,10-11,15H2,1H3
InChIKeyIBAHCHOCDXMEGE-UHFFFAOYSA-N
XLogP2.25
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide (CID 3079984) is 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide is CCCCN1CCCC1=NS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide?
The InChIKey is IBAHCHOCDXMEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-10-17-11-4-5-14(17)16-20(18,19)13-8-6-12(15)7-9-13/h6-9H,2-5,10-11,15H2,1H3.
What are the key properties of 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide?
4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-butylpyrrolidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 3079984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).