N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine

C17H28N2O2S — CID 70646065

IUPACN-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCNC2CCNC2)cc1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)14-5-7-16(8-6-14)22(20,21)12-4-10-19-15-9-11-18-13-15/h5-8,15,18-19H,4,9-13H2,1-3H3
InChIKeyNVKUCPCWVKACFM-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.10
Rot. Bonds6

About N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine

N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine (PubChem CID 70646065) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine
PubChem CID70646065
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCNC2CCNC2)cc1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)14-5-7-16(8-6-14)22(20,21)12-4-10-19-15-9-11-18-13-15/h5-8,15,18-19H,4,9-13H2,1-3H3
InChIKeyNVKUCPCWVKACFM-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
The IUPAC name of N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine (CID 70646065) is N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine is CC(C)(C)c1ccc(S(=O)(=O)CCCNC2CCNC2)cc1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
The InChIKey is NVKUCPCWVKACFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)14-5-7-16(8-6-14)22(20,21)12-4-10-19-15-9-11-18-13-15/h5-8,15,18-19H,4,9-13H2,1-3H3.
What are the key properties of N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine has a molecular weight of 324.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine is sourced from PubChem (CID 70646065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).