(3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide

C22H30N2O5S — CID 129422990

IUPAC(3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
SMILESCC[C@H](C)NS(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H30N2O5S/c1-5-16(2)23-30(25,26)21-15-29-24(3)22(21)18-11-12-19(20(13-18)27-4)28-14-17-9-7-6-8-10-17/h6-13,16,21-23H,5,14-15H2,1-4H3/t16-,21-,22-/m0/s1
InChIKeyMURRYBIVEDOWLD-SSKFGXFMSA-N
MW434.56 g/mol
LogP3.28
Rot. Bonds9

About (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide

(3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide (PubChem CID 129422990) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
PubChem CID129422990
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
SMILESCC[C@H](C)NS(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H30N2O5S/c1-5-16(2)23-30(25,26)21-15-29-24(3)22(21)18-11-12-19(20(13-18)27-4)28-14-17-9-7-6-8-10-17/h6-13,16,21-23H,5,14-15H2,1-4H3/t16-,21-,22-/m0/s1
InChIKeyMURRYBIVEDOWLD-SSKFGXFMSA-N
XLogP3.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide (CID 129422990) is (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide is CC[C@H](C)NS(=O)(=O)[C@H]1CON(C)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
The InChIKey is MURRYBIVEDOWLD-SSKFGXFMSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-5-16(2)23-30(25,26)21-15-29-24(3)22(21)18-11-12-19(20(13-18)27-4)28-14-17-9-7-6-8-10-17/h6-13,16,21-23H,5,14-15H2,1-4H3/t16-,21-,22-/m0/s1.
What are the key properties of (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
(3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide has a molecular weight of 434.56 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2S)-butan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 129422990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).