N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine

C14H22N2O2S — CID 118527413

IUPACN-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine
SMILESCc1ccc(S(=O)(=O)CCCNC2CCNC2)cc1
InChIInChI=1S/C14H22N2O2S/c1-12-3-5-14(6-4-12)19(17,18)10-2-8-16-13-7-9-15-11-13/h3-6,13,15-16H,2,7-11H2,1H3
InChIKeyVWAVSUBGPJGZGA-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.11
Rot. Bonds6

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

N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine (PubChem CID 118527413) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine
PubChem CID118527413
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine
SMILESCc1ccc(S(=O)(=O)CCCNC2CCNC2)cc1
InChIInChI=1S/C14H22N2O2S/c1-12-3-5-14(6-4-12)19(17,18)10-2-8-16-13-7-9-15-11-13/h3-6,13,15-16H,2,7-11H2,1H3
InChIKeyVWAVSUBGPJGZGA-UHFFFAOYSA-N
XLogP1.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.11
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-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
The IUPAC name of N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine (CID 118527413) is N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
The canonical SMILES for N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine is Cc1ccc(S(=O)(=O)CCCNC2CCNC2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
The InChIKey is VWAVSUBGPJGZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-12-3-5-14(6-4-12)19(17,18)10-2-8-16-13-7-9-15-11-13/h3-6,13,15-16H,2,7-11H2,1H3.
What are the key properties of N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine?
N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine has a molecular weight of 282.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine is sourced from PubChem (CID 118527413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).