N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide

C35H39NO7S — CID 11146537

IUPACN-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@](O)(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C35H39NO7S/c1-26-17-19-30(20-18-26)44(39,40)36-31-21-35(38,25-41-22-27-11-5-2-6-12-27)34(43-24-29-15-9-4-10-16-29)33(32(31)37)42-23-28-13-7-3-8-14-28/h2-20,31-34,36-38H,21-25H2,1H3/t31-,32-,33?,34-,35-/m0/s1
InChIKeyITTFXYCNCHLJRN-VNXSOKSQSA-N
MW617.76 g/mol
LogP4.53
Rot. Bonds13

About N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide

N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 11146537) has the molecular formula C35H39NO7S and a molecular weight of 617.76 g/mol. Its IUPAC name is N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID11146537
Molecular FormulaC35H39NO7S
Molecular Weight617.76 g/mol
Exact Mass617.24
IUPAC NameN-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@](O)(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C35H39NO7S/c1-26-17-19-30(20-18-26)44(39,40)36-31-21-35(38,25-41-22-27-11-5-2-6-12-27)34(43-24-29-15-9-4-10-16-29)33(32(31)37)42-23-28-13-7-3-8-14-28/h2-20,31-34,36-38H,21-25H2,1H3/t31-,32-,33?,34-,35-/m0/s1
InChIKeyITTFXYCNCHLJRN-VNXSOKSQSA-N
XLogP4.53
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide (CID 11146537) is N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C[C@](O)(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2O)cc1.
What is the InChIKey of N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is ITTFXYCNCHLJRN-VNXSOKSQSA-N. The full InChI is InChI=1S/C35H39NO7S/c1-26-17-19-30(20-18-26)44(39,40)36-31-21-35(38,25-41-22-27-11-5-2-6-12-27)34(43-24-29-15-9-4-10-16-29)33(32(31)37)42-23-28-13-7-3-8-14-28/h2-20,31-34,36-38H,21-25H2,1H3/t31-,32-,33?,34-,35-/m0/s1.
What are the key properties of N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide?
N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 617.76 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,4S,5S)-2,5-dihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11146537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).