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

C30H34ClNO6S — CID 67295748

IUPAC2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4ccccc4C(=O)N(C)C)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C30H34ClNO6S/c1-4-37-21-12-9-18(10-13-21)15-20-16-19(11-14-23(20)31)29-28(35)27(34)26(33)24(38-29)17-39-25-8-6-5-7-22(25)30(36)32(2)3/h5-14,16,24,26-29,33-35H,4,15,17H2,1-3H3/t24-,26+,27-,28-,29+/m1/s1
InChIKeyGKHGQHFVRMZEQV-AHHSGJDGSA-N
MW572.12 g/mol
LogP4.35
Rot. Bonds9

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

2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide (PubChem CID 67295748) has the molecular formula C30H34ClNO6S and a molecular weight of 572.12 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide
PubChem CID67295748
Molecular FormulaC30H34ClNO6S
Molecular Weight572.12 g/mol
Exact Mass571.18
IUPAC Name2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4ccccc4C(=O)N(C)C)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C30H34ClNO6S/c1-4-37-21-12-9-18(10-13-21)15-20-16-19(11-14-23(20)31)29-28(35)27(34)26(33)24(38-29)17-39-25-8-6-5-7-22(25)30(36)32(2)3/h5-14,16,24,26-29,33-35H,4,15,17H2,1-3H3/t24-,26+,27-,28-,29+/m1/s1
InChIKeyGKHGQHFVRMZEQV-AHHSGJDGSA-N
XLogP4.35
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.12
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide with MolForge

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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
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
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde
CID 123631486
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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
[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
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide?
The IUPAC name of 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) is 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4ccccc4C(=O)N(C)C)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide?
The InChIKey is GKHGQHFVRMZEQV-AHHSGJDGSA-N. The full InChI is InChI=1S/C30H34ClNO6S/c1-4-37-21-12-9-18(10-13-21)15-20-16-19(11-14-23(20)31)29-28(35)27(34)26(33)24(38-29)17-39-25-8-6-5-7-22(25)30(36)32(2)3/h5-14,16,24,26-29,33-35H,4,15,17H2,1-3H3/t24-,26+,27-,28-,29+/m1/s1.
What are the key properties of 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide?
2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide has a molecular weight of 572.12 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67295748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).