1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide

C17H27NO4S — CID 164642072

IUPAC1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide
SMILESCCO[C@@]1(CS(=O)(=O)NCc2c(C)cc(C)cc2C)CCOC1
InChIInChI=1S/C17H27NO4S/c1-5-22-17(6-7-21-11-17)12-23(19,20)18-10-16-14(3)8-13(2)9-15(16)4/h8-9,18H,5-7,10-12H2,1-4H3/t17-/m0/s1
InChIKeyVGWNZAODHGZEMO-KRWDZBQOSA-N
MW341.47 g/mol
LogP2.23
Rot. Bonds7

About 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide

1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide (PubChem CID 164642072) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide
PubChem CID164642072
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide
SMILESCCO[C@@]1(CS(=O)(=O)NCc2c(C)cc(C)cc2C)CCOC1
InChIInChI=1S/C17H27NO4S/c1-5-22-17(6-7-21-11-17)12-23(19,20)18-10-16-14(3)8-13(2)9-15(16)4/h8-9,18H,5-7,10-12H2,1-4H3/t17-/m0/s1
InChIKeyVGWNZAODHGZEMO-KRWDZBQOSA-N
XLogP2.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-4-yl)-N-[2-(2,4,6-trimethylphenyl)ethyl]methanesulfonamide
CID 71871401
1-(oxan-4-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide
CID 75533839
2-methyl-N-[(2,4,6-trimethylphenyl)methyl]oxane-4-sulfonamide
CID 136543170
2-(2,2-difluoroethoxy)-N-[(2,4,6-trimethylphenyl)methyl]ethanesulfonamide
CID 138014152
2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
CID 156816716
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide
CID 168875006
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide
CID 168875024
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanesulfonamide
CID 168875037
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide
CID 168875039
[[2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-(oxan-4-yl)-oxidosulfanium
CID 173998160
N-[[2-(aminomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 55174696
1-[2-(aminomethyl)phenyl]-N-[(2-methyloxolan-2-yl)methyl]methanesulfonamide
CID 80171954

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide?
The IUPAC name of 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide (CID 164642072) is 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide is CCO[C@@]1(CS(=O)(=O)NCc2c(C)cc(C)cc2C)CCOC1.
What is the InChIKey of 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide?
The InChIKey is VGWNZAODHGZEMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-22-17(6-7-21-11-17)12-23(19,20)18-10-16-14(3)8-13(2)9-15(16)4/h8-9,18H,5-7,10-12H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide?
1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide has a molecular weight of 341.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 164642072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).