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

C18H30N2O2S — CID 70646047

IUPACN-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCNC2CCCNC2)cc1
InChIInChI=1S/C18H30N2O2S/c1-18(2,3)15-7-9-17(10-8-15)23(21,22)13-5-12-20-16-6-4-11-19-14-16/h7-10,16,19-20H,4-6,11-14H2,1-3H3
InChIKeyJFFPMLMQGZQCMF-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.49
Rot. Bonds6

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

N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine (PubChem CID 70646047) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine
PubChem CID70646047
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC NameN-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCNC2CCCNC2)cc1
InChIInChI=1S/C18H30N2O2S/c1-18(2,3)15-7-9-17(10-8-15)23(21,22)13-5-12-20-16-6-4-11-19-14-16/h7-10,16,19-20H,4-6,11-14H2,1-3H3
InChIKeyJFFPMLMQGZQCMF-UHFFFAOYSA-N
XLogP2.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.49
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]piperidin-3-amine?
The IUPAC name of N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine (CID 70646047) is N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine is CC(C)(C)c1ccc(S(=O)(=O)CCCNC2CCCNC2)cc1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine?
The InChIKey is JFFPMLMQGZQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-18(2,3)15-7-9-17(10-8-15)23(21,22)13-5-12-20-16-6-4-11-19-14-16/h7-10,16,19-20H,4-6,11-14H2,1-3H3.
What are the key properties of N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine?
N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine has a molecular weight of 338.52 g/mol, XLogP of 2.49, 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]piperidin-3-amine is sourced from PubChem (CID 70646047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).