N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

C21H28N2O4S — CID 46071200

IUPACN-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OCC(S(=O)(=O)NC(C)(C)C)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)22-28(24,25)19-15-27-23(4)20(19)17-11-8-12-18(13-17)26-14-16-9-6-5-7-10-16/h5-13,19-20,22H,14-15H2,1-4H3
InChIKeyMJMWRWTYTYAKGR-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.27
Rot. Bonds6

About N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 46071200) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID46071200
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OCC(S(=O)(=O)NC(C)(C)C)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)22-28(24,25)19-15-27-23(4)20(19)17-11-8-12-18(13-17)26-14-16-9-6-5-7-10-16/h5-13,19-20,22H,14-15H2,1-4H3
InChIKeyMJMWRWTYTYAKGR-UHFFFAOYSA-N
XLogP3.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (CID 46071200) is N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is CN1OCC(S(=O)(=O)NC(C)(C)C)C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is MJMWRWTYTYAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-21(2,3)22-28(24,25)19-15-27-23(4)20(19)17-11-8-12-18(13-17)26-14-16-9-6-5-7-10-16/h5-13,19-20,22H,14-15H2,1-4H3.
What are the key properties of N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 404.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 46071200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).