N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide

C22H28N2O4S — CID 68545500

IUPACN-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc([C@H]3CCOC[C@@H]3NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-15(2)29(26,27)24-21-14-28-13-12-20(21)18-8-4-16(5-9-18)17-6-10-19(11-7-17)22(25)23-3/h4-11,15,20-21,24H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m1/s1
InChIKeyOBPPZUVOBBSMCI-RTWAWAEBSA-N
MW416.54 g/mol
LogP2.91
Rot. Bonds6

About N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide

N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide (PubChem CID 68545500) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide
PubChem CID68545500
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc([C@H]3CCOC[C@@H]3NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-15(2)29(26,27)24-21-14-28-13-12-20(21)18-8-4-16(5-9-18)17-6-10-19(11-7-17)22(25)23-3/h4-11,15,20-21,24H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m1/s1
InChIKeyOBPPZUVOBBSMCI-RTWAWAEBSA-N
XLogP2.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide?
The IUPAC name of N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide (CID 68545500) is N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide.
What is the SMILES notation for N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide?
The canonical SMILES for N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide is CNC(=O)c1ccc(-c2ccc([C@H]3CCOC[C@@H]3NS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide?
The InChIKey is OBPPZUVOBBSMCI-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15(2)29(26,27)24-21-14-28-13-12-20(21)18-8-4-16(5-9-18)17-6-10-19(11-7-17)22(25)23-3/h4-11,15,20-21,24H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m1/s1.
What are the key properties of N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide?
N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide has a molecular weight of 416.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide is sourced from PubChem (CID 68545500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).