2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

C26H25BrN2O5S — CID 20601179

IUPAC2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccccc2CS(=O)(=O)c2ccccc2)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C26H25BrN2O5S/c27-22-10-12-23(13-11-22)29-16-19(14-25(30)31)15-28(26(29)32)17-20-6-4-5-7-21(20)18-35(33,34)24-8-2-1-3-9-24/h1-13,19H,14-18H2,(H,30,31)
InChIKeyXCRGFAHFDVLVSP-UHFFFAOYSA-N
MW557.47 g/mol
LogP4.96
Rot. Bonds8

About 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601179) has the molecular formula C26H25BrN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID20601179
Molecular FormulaC26H25BrN2O5S
Molecular Weight557.47 g/mol
Exact Mass556.07
IUPAC Name2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccccc2CS(=O)(=O)c2ccccc2)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C26H25BrN2O5S/c27-22-10-12-23(13-11-22)29-16-19(14-25(30)31)15-28(26(29)32)17-20-6-4-5-7-21(20)18-35(33,34)24-8-2-1-3-9-24/h1-13,19H,14-18H2,(H,30,31)
InChIKeyXCRGFAHFDVLVSP-UHFFFAOYSA-N
XLogP4.96
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601179) is 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2ccccc2CS(=O)(=O)c2ccccc2)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is XCRGFAHFDVLVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O5S/c27-22-10-12-23(13-11-22)29-16-19(14-25(30)31)15-28(26(29)32)17-20-6-4-5-7-21(20)18-35(33,34)24-8-2-1-3-9-24/h1-13,19H,14-18H2,(H,30,31).
What are the key properties of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 557.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).