2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide

C49H48ClNO5S — CID 59738420

IUPAC2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide
SMILESCCc1ccc(NC(=O)c2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C49H48ClNO5S/c1-2-35-23-26-41(27-24-35)51-49(52)42-29-40(25-28-43(42)50)48-47(56-33-39-21-13-6-14-22-39)46(55-32-38-19-11-5-12-20-38)45(54-31-37-17-9-4-10-18-37)44(57-48)34-53-30-36-15-7-3-8-16-36/h3-29,44-48H,2,30-34H2,1H3,(H,51,52)/t44-,45-,46+,47?,48+/m1/s1
InChIKeyLYRGMYWUMZGWKL-DJXLEMJXSA-N
MW798.45 g/mol
LogP11.28
Rot. Bonds17

About 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide

2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide (PubChem CID 59738420) has the molecular formula C49H48ClNO5S and a molecular weight of 798.45 g/mol. Its IUPAC name is 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide
PubChem CID59738420
Molecular FormulaC49H48ClNO5S
Molecular Weight798.45 g/mol
Exact Mass797.29
IUPAC Name2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide
SMILESCCc1ccc(NC(=O)c2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C49H48ClNO5S/c1-2-35-23-26-41(27-24-35)51-49(52)42-29-40(25-28-43(42)50)48-47(56-33-39-21-13-6-14-22-39)46(55-32-38-19-11-5-12-20-38)45(54-31-37-17-9-4-10-18-37)44(57-48)34-53-30-36-15-7-3-8-16-36/h3-29,44-48H,2,30-34H2,1H3,(H,51,52)/t44-,45-,46+,47?,48+/m1/s1
InChIKeyLYRGMYWUMZGWKL-DJXLEMJXSA-N
XLogP11.28
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.45
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
CID 91441898
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
2-chloro-5-phenylmethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 72710604
2-chloro-N-phenyl-5-(2-phenylmethoxypropanoylamino)benzamide
CID 86954742
2,4-dichloro-N-(4-ethylphenyl)-5-fluorobenzamide
CID 27667437
5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide?
The IUPAC name of 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide (CID 59738420) is 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide is CCc1ccc(NC(=O)c2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide?
The InChIKey is LYRGMYWUMZGWKL-DJXLEMJXSA-N. The full InChI is InChI=1S/C49H48ClNO5S/c1-2-35-23-26-41(27-24-35)51-49(52)42-29-40(25-28-43(42)50)48-47(56-33-39-21-13-6-14-22-39)46(55-32-38-19-11-5-12-20-38)45(54-31-37-17-9-4-10-18-37)44(57-48)34-53-30-36-15-7-3-8-16-36/h3-29,44-48H,2,30-34H2,1H3,(H,51,52)/t44-,45-,46+,47?,48+/m1/s1.
What are the key properties of 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide?
2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide has a molecular weight of 798.45 g/mol, XLogP of 11.28, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide is sourced from PubChem (CID 59738420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).