N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine

C20H35N3O2S — CID 91300434

IUPACN,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine
SMILESCN(C)CCCN(C)CCCS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H35N3O2S/c1-21(2)13-7-14-22(3)15-8-18-26(24,25)23-16-11-20(12-17-23)19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-18H2,1-3H3
InChIKeyUAVZZWHMYHVTEN-UHFFFAOYSA-N
MW381.59 g/mol
LogP2.47
Rot. Bonds10

About N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine

N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine (PubChem CID 91300434) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine
PubChem CID91300434
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC NameN,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine
SMILESCN(C)CCCN(C)CCCS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H35N3O2S/c1-21(2)13-7-14-22(3)15-8-18-26(24,25)23-16-11-20(12-17-23)19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-18H2,1-3H3
InChIKeyUAVZZWHMYHVTEN-UHFFFAOYSA-N
XLogP2.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine (CID 91300434) is N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine is CN(C)CCCN(C)CCCS(=O)(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine?
The InChIKey is UAVZZWHMYHVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-21(2)13-7-14-22(3)15-8-18-26(24,25)23-16-11-20(12-17-23)19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-18H2,1-3H3.
What are the key properties of N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine?
N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine has a molecular weight of 381.59 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[3-(4-phenylpiperidin-1-yl)sulfonylpropyl]propane-1,3-diamine is sourced from PubChem (CID 91300434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).