N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide

C20H20BrN3O7S — CID 18561362

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O7S/c21-14-2-4-15(5-3-14)32(27,28)24-7-8-29-18(24)11-23-20(26)19(25)22-10-13-1-6-16-17(9-13)31-12-30-16/h1-6,9,18H,7-8,10-12H2,(H,22,25)(H,23,26)
InChIKeyDLMSNKSTEDEQRO-UHFFFAOYSA-N
MW526.37 g/mol
LogP0.96
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 18561362) has the molecular formula C20H20BrN3O7S and a molecular weight of 526.37 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID18561362
Molecular FormulaC20H20BrN3O7S
Molecular Weight526.37 g/mol
Exact Mass525.02
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O7S/c21-14-2-4-15(5-3-14)32(27,28)24-7-8-29-18(24)11-23-20(26)19(25)22-10-13-1-6-16-17(9-13)31-12-30-16/h1-6,9,18H,7-8,10-12H2,(H,22,25)(H,23,26)
InChIKeyDLMSNKSTEDEQRO-UHFFFAOYSA-N
XLogP0.96
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 18561362) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is DLMSNKSTEDEQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O7S/c21-14-2-4-15(5-3-14)32(27,28)24-7-8-29-18(24)11-23-20(26)19(25)22-10-13-1-6-16-17(9-13)31-12-30-16/h1-6,9,18H,7-8,10-12H2,(H,22,25)(H,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 526.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18561362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).