3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide

C28H30ClNO6S — CID 58436570

IUPAC3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cccc(C(N)=O)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C28H30ClNO6S/c1-2-35-20-9-6-16(7-10-20)12-19-13-17(8-11-22(19)29)27-26(33)25(32)24(31)23(36-27)15-37-21-5-3-4-18(14-21)28(30)34/h3-11,13-14,23-27,31-33H,2,12,15H2,1H3,(H2,30,34)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyPEWDZTPRZCVJIL-SEFGFODJSA-N
MW544.07 g/mol
LogP3.74
Rot. Bonds9

About 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide

3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide (PubChem CID 58436570) has the molecular formula C28H30ClNO6S and a molecular weight of 544.07 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide.

Molecular Properties

Compound Name3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
PubChem CID58436570
Molecular FormulaC28H30ClNO6S
Molecular Weight544.07 g/mol
Exact Mass543.15
IUPAC Name3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cccc(C(N)=O)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C28H30ClNO6S/c1-2-35-20-9-6-16(7-10-20)12-19-13-17(8-11-22(19)29)27-26(33)25(32)24(31)23(36-27)15-37-21-5-3-4-18(14-21)28(30)34/h3-11,13-14,23-27,31-33H,2,12,15H2,1H3,(H2,30,34)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyPEWDZTPRZCVJIL-SEFGFODJSA-N
XLogP3.74
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide
CID 67295748
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
CID 58436550
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide
CID 67295562
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
CID 58492300
[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 67388930
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide?
The IUPAC name of 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide (CID 58436570) is 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide.
What is the SMILES notation for 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide?
The canonical SMILES for 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cccc(C(N)=O)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide?
The InChIKey is PEWDZTPRZCVJIL-SEFGFODJSA-N. The full InChI is InChI=1S/C28H30ClNO6S/c1-2-35-20-9-6-16(7-10-20)12-19-13-17(8-11-22(19)29)27-26(33)25(32)24(31)23(36-27)15-37-21-5-3-4-18(14-21)28(30)34/h3-11,13-14,23-27,31-33H,2,12,15H2,1H3,(H2,30,34)/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide?
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide has a molecular weight of 544.07 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide is sourced from PubChem (CID 58436570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).