N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide

C22H33BrN2O5S — CID 46904206

IUPACN-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C22H33BrN2O5S/c1-15-12-25(16(2)14-26)31(28,29)21-10-9-18(23)11-19(21)30-20(15)13-24(3)22(27)17-7-5-4-6-8-17/h9-11,15-17,20,26H,4-8,12-14H2,1-3H3/t15-,16-,20+/m1/s1
InChIKeyKQLIECALNJASHC-QINHECLXSA-N
MW517.49 g/mol
LogP3.26
Rot. Bonds5

About N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide

N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 46904206) has the molecular formula C22H33BrN2O5S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
PubChem CID46904206
Molecular FormulaC22H33BrN2O5S
Molecular Weight517.49 g/mol
Exact Mass516.13
IUPAC NameN-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C22H33BrN2O5S/c1-15-12-25(16(2)14-26)31(28,29)21-10-9-18(23)11-19(21)30-20(15)13-24(3)22(27)17-7-5-4-6-8-17/h9-11,15-17,20,26H,4-8,12-14H2,1-3H3/t15-,16-,20+/m1/s1
InChIKeyKQLIECALNJASHC-QINHECLXSA-N
XLogP3.26
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide (CID 46904206) is N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1.
What is the InChIKey of N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The InChIKey is KQLIECALNJASHC-QINHECLXSA-N. The full InChI is InChI=1S/C22H33BrN2O5S/c1-15-12-25(16(2)14-26)31(28,29)21-10-9-18(23)11-19(21)30-20(15)13-24(3)22(27)17-7-5-4-6-8-17/h9-11,15-17,20,26H,4-8,12-14H2,1-3H3/t15-,16-,20+/m1/s1.
What are the key properties of N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 517.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 46904206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).