N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide

C43H51NO6SSi — CID 135073156

IUPACN-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C43H51NO6SSi/c1-34-25-27-37(28-26-34)51(46,47)44-40(33-48-31-35-17-9-5-10-18-35)42(49-32-36-19-11-6-12-20-36)41(45)29-30-50-52(43(2,3)4,38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-28,40-42,44-45H,29-33H2,1-4H3/t40-,41+,42-/m0/s1
InChIKeyOOAQTTNGNJLTOT-ZMWLRIRSSA-N
MW738.04 g/mol
LogP6.77
Rot. Bonds18

About N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 135073156) has the molecular formula C43H51NO6SSi and a molecular weight of 738.04 g/mol. Its IUPAC name is N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide
PubChem CID135073156
Molecular FormulaC43H51NO6SSi
Molecular Weight738.04 g/mol
Exact Mass737.32
IUPAC NameN-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C43H51NO6SSi/c1-34-25-27-37(28-26-34)51(46,47)44-40(33-48-31-35-17-9-5-10-18-35)42(49-32-36-19-11-6-12-20-36)41(45)29-30-50-52(43(2,3)4,38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-28,40-42,44-45H,29-33H2,1-4H3/t40-,41+,42-/m0/s1
InChIKeyOOAQTTNGNJLTOT-ZMWLRIRSSA-N
XLogP6.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.04
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide (CID 135073156) is N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is OOAQTTNGNJLTOT-ZMWLRIRSSA-N. The full InChI is InChI=1S/C43H51NO6SSi/c1-34-25-27-37(28-26-34)51(46,47)44-40(33-48-31-35-17-9-5-10-18-35)42(49-32-36-19-11-6-12-20-36)41(45)29-30-50-52(43(2,3)4,38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-28,40-42,44-45H,29-33H2,1-4H3/t40-,41+,42-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 738.04 g/mol, XLogP of 6.77, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1,3-bis(phenylmethoxy)hexan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135073156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).