N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide

C14H31NO4S — CID 88980884

IUPACN-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide
SMILESCO[C@@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C14H31NO4S/c1-11(13(2,3)4)19-12(18-8)10-15(14(5,6)7)20(9,16)17/h11-12H,10H2,1-9H3/t11-,12+/m0/s1
InChIKeyMLPOSKMSUHJQTJ-NWDGAFQWSA-N
MW309.47 g/mol
LogP2.47
Rot. Bonds6

About N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide

N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide (PubChem CID 88980884) has the molecular formula C14H31NO4S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide
PubChem CID88980884
Molecular FormulaC14H31NO4S
Molecular Weight309.47 g/mol
Exact Mass309.20
IUPAC NameN-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide
SMILESCO[C@@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C14H31NO4S/c1-11(13(2,3)4)19-12(18-8)10-15(14(5,6)7)20(9,16)17/h11-12H,10H2,1-9H3/t11-,12+/m0/s1
InChIKeyMLPOSKMSUHJQTJ-NWDGAFQWSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide (CID 88980884) is N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide is CO[C@@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide?
The InChIKey is MLPOSKMSUHJQTJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H31NO4S/c1-11(13(2,3)4)19-12(18-8)10-15(14(5,6)7)20(9,16)17/h11-12H,10H2,1-9H3/t11-,12+/m0/s1.
What are the key properties of N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide?
N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide has a molecular weight of 309.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2R)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-2-methoxyethyl]methanesulfonamide is sourced from PubChem (CID 88980884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).