N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine

C16H34N2O2S — CID 79059543

IUPACN-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine
SMILESCCNC(CCCS(=O)(=O)CC)C(C)(CC)N1CCCC1
InChIInChI=1S/C16H34N2O2S/c1-5-16(4,18-12-8-9-13-18)15(17-6-2)11-10-14-21(19,20)7-3/h15,17H,5-14H2,1-4H3
InChIKeyOYCMIKINGYPURO-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.44
Rot. Bonds10

About N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine

N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine (PubChem CID 79059543) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine.

Molecular Properties

Compound NameN-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine
PubChem CID79059543
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC NameN-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine
SMILESCCNC(CCCS(=O)(=O)CC)C(C)(CC)N1CCCC1
InChIInChI=1S/C16H34N2O2S/c1-5-16(4,18-12-8-9-13-18)15(17-6-2)11-10-14-21(19,20)7-3/h15,17H,5-14H2,1-4H3
InChIKeyOYCMIKINGYPURO-UHFFFAOYSA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine?
The IUPAC name of N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine (CID 79059543) is N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine.
What is the SMILES notation for N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine?
The canonical SMILES for N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine is CCNC(CCCS(=O)(=O)CC)C(C)(CC)N1CCCC1.
What is the InChIKey of N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine?
The InChIKey is OYCMIKINGYPURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-5-16(4,18-12-8-9-13-18)15(17-6-2)11-10-14-21(19,20)7-3/h15,17H,5-14H2,1-4H3.
What are the key properties of N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine?
N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine has a molecular weight of 318.53 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine is sourced from PubChem (CID 79059543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).