4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine

C12H25NO3S — CID 55095020

IUPAC4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCS(C)(=O)=O)CC1CCCO1
InChIInChI=1S/C12H25NO3S/c1-3-7-13-11(6-9-17(2,14)15)10-12-5-4-8-16-12/h11-13H,3-10H2,1-2H3
InChIKeyRBISCEVSBFCIQW-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.36
Rot. Bonds8

About 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine

4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine (PubChem CID 55095020) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine
PubChem CID55095020
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCS(C)(=O)=O)CC1CCCO1
InChIInChI=1S/C12H25NO3S/c1-3-7-13-11(6-9-17(2,14)15)10-12-5-4-8-16-12/h11-13H,3-10H2,1-2H3
InChIKeyRBISCEVSBFCIQW-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine?
The IUPAC name of 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine (CID 55095020) is 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine?
The canonical SMILES for 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine is CCCNC(CCS(C)(=O)=O)CC1CCCO1.
What is the InChIKey of 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine?
The InChIKey is RBISCEVSBFCIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-7-13-11(6-9-17(2,14)15)10-12-5-4-8-16-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine?
4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine has a molecular weight of 263.40 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(oxolan-2-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 55095020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).