N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide

C22H27BrN2O6S — CID 129207069

IUPACN-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide
SMILESCC1(C)OCCO[C@H](CNS(=O)(=O)c2ccccc2Br)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H27BrN2O6S/c1-22(2)30-13-12-29-18(15-25-32(27,28)20-11-7-6-10-17(20)23)19(31-22)14-24-21(26)16-8-4-3-5-9-16/h3-11,18-19,25H,12-15H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyWTRBYUUUHOVVOH-MOPGFXCFSA-N
MW527.44 g/mol
LogP2.69
Rot. Bonds7

About N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide

N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide (PubChem CID 129207069) has the molecular formula C22H27BrN2O6S and a molecular weight of 527.44 g/mol. Its IUPAC name is N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide
PubChem CID129207069
Molecular FormulaC22H27BrN2O6S
Molecular Weight527.44 g/mol
Exact Mass526.08
IUPAC NameN-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide
SMILESCC1(C)OCCO[C@H](CNS(=O)(=O)c2ccccc2Br)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H27BrN2O6S/c1-22(2)30-13-12-29-18(15-25-32(27,28)20-11-7-6-10-17(20)23)19(31-22)14-24-21(26)16-8-4-3-5-9-16/h3-11,18-19,25H,12-15H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyWTRBYUUUHOVVOH-MOPGFXCFSA-N
XLogP2.69
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide?
The IUPAC name of N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide (CID 129207069) is N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide?
The canonical SMILES for N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide is CC1(C)OCCO[C@H](CNS(=O)(=O)c2ccccc2Br)[C@H](CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide?
The InChIKey is WTRBYUUUHOVVOH-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H27BrN2O6S/c1-22(2)30-13-12-29-18(15-25-32(27,28)20-11-7-6-10-17(20)23)19(31-22)14-24-21(26)16-8-4-3-5-9-16/h3-11,18-19,25H,12-15H2,1-2H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide?
N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide has a molecular weight of 527.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide is sourced from PubChem (CID 129207069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).