N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide

C41H43NO7S — CID 132529485

IUPACN-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C41H43NO7S/c1-30-22-24-35(25-23-30)50(45,46)42(26-31-14-6-2-7-15-31)36-37(43)38(44)40(48-28-33-18-10-4-11-19-33)41(49-29-34-20-12-5-13-21-34)39(36)47-27-32-16-8-3-9-17-32/h2-25,36-41,43-44H,26-29H2,1H3/t36-,37-,38+,39+,40+,41-/m0/s1
InChIKeyAHIIWEIENDFDLB-IJHQBPRHSA-N
MW693.86 g/mol
LogP6.05
Rot. Bonds14

About N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 132529485) has the molecular formula C41H43NO7S and a molecular weight of 693.86 g/mol. Its IUPAC name is N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID132529485
Molecular FormulaC41H43NO7S
Molecular Weight693.86 g/mol
Exact Mass693.28
IUPAC NameN-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C41H43NO7S/c1-30-22-24-35(25-23-30)50(45,46)42(26-31-14-6-2-7-15-31)36-37(43)38(44)40(48-28-33-18-10-4-11-19-33)41(49-29-34-20-12-5-13-21-34)39(36)47-27-32-16-8-3-9-17-32/h2-25,36-41,43-44H,26-29H2,1H3/t36-,37-,38+,39+,40+,41-/m0/s1
InChIKeyAHIIWEIENDFDLB-IJHQBPRHSA-N
XLogP6.05
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.86
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide (CID 132529485) is N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is AHIIWEIENDFDLB-IJHQBPRHSA-N. The full InChI is InChI=1S/C41H43NO7S/c1-30-22-24-35(25-23-30)50(45,46)42(26-31-14-6-2-7-15-31)36-37(43)38(44)40(48-28-33-18-10-4-11-19-33)41(49-29-34-20-12-5-13-21-34)39(36)47-27-32-16-8-3-9-17-32/h2-25,36-41,43-44H,26-29H2,1H3/t36-,37-,38+,39+,40+,41-/m0/s1.
What are the key properties of N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 693.86 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S,2S,3R,4R,5S,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 132529485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).