N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide

C12H26N2O3S — CID 63705716

IUPACN-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)N(C)CC1CCCOC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-6-8-18(15,16)14(3)9-12-5-4-7-17-10-12/h11-13H,4-10H2,1-3H3
InChIKeyXDVXFGCDMMTPRH-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.67
Rot. Bonds7

About N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide

N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide (PubChem CID 63705716) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide
PubChem CID63705716
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC NameN-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)N(C)CC1CCCOC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-6-8-18(15,16)14(3)9-12-5-4-7-17-10-12/h11-13H,4-10H2,1-3H3
InChIKeyXDVXFGCDMMTPRH-UHFFFAOYSA-N
XLogP0.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide?
The IUPAC name of N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide (CID 63705716) is N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide.
What is the SMILES notation for N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide?
The canonical SMILES for N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide is CC(C)NCCS(=O)(=O)N(C)CC1CCCOC1.
What is the InChIKey of N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide?
The InChIKey is XDVXFGCDMMTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(2)13-6-8-18(15,16)14(3)9-12-5-4-7-17-10-12/h11-13H,4-10H2,1-3H3.
What are the key properties of N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide?
N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide has a molecular weight of 278.42 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide is sourced from PubChem (CID 63705716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).