N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide

C20H22BrN3O5S — CID 18561367

IUPACN'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O5S/c21-16-6-8-17(9-7-16)30(27,28)24-12-13-29-18(24)14-23-20(26)19(25)22-11-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)(H,23,26)
InChIKeyBSFCIPQVRQJVQA-UHFFFAOYSA-N
MW496.38 g/mol
LogP1.27
Rot. Bonds7

About N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 18561367) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID18561367
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O5S/c21-16-6-8-17(9-7-16)30(27,28)24-12-13-29-18(24)14-23-20(26)19(25)22-11-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)(H,23,26)
InChIKeyBSFCIPQVRQJVQA-UHFFFAOYSA-N
XLogP1.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (CID 18561367) is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The InChIKey is BSFCIPQVRQJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c21-16-6-8-17(9-7-16)30(27,28)24-12-13-29-18(24)14-23-20(26)19(25)22-11-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)(H,23,26).
What are the key properties of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 496.38 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 18561367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).