2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide

C31H38N2O6S — CID 45267631

IUPAC2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(C[C@@H](CO)NC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H38N2O6S/c1-40(37,38)33-31(36)28-17-16-25(19-30(28)39-27-10-6-3-7-11-27)23-14-12-22(13-15-23)18-26(21-34)32-20-29(35)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19,26-27,29,32,34-35H,3,6-7,10-11,18,20-21H2,1H3,(H,33,36)/t26-,29-/m0/s1
InChIKeyAYJDIOYHPHNQIK-WNJJXGMVSA-N
MW566.72 g/mol
LogP3.98
Rot. Bonds12

About 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide

2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide (PubChem CID 45267631) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide
PubChem CID45267631
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(C[C@@H](CO)NC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H38N2O6S/c1-40(37,38)33-31(36)28-17-16-25(19-30(28)39-27-10-6-3-7-11-27)23-14-12-22(13-15-23)18-26(21-34)32-20-29(35)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19,26-27,29,32,34-35H,3,6-7,10-11,18,20-21H2,1H3,(H,33,36)/t26-,29-/m0/s1
InChIKeyAYJDIOYHPHNQIK-WNJJXGMVSA-N
XLogP3.98
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide?
The IUPAC name of 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide (CID 45267631) is 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(C[C@@H](CO)NC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide?
The InChIKey is AYJDIOYHPHNQIK-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-40(37,38)33-31(36)28-17-16-25(19-30(28)39-27-10-6-3-7-11-27)23-14-12-22(13-15-23)18-26(21-34)32-20-29(35)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19,26-27,29,32,34-35H,3,6-7,10-11,18,20-21H2,1H3,(H,33,36)/t26-,29-/m0/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide?
2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide has a molecular weight of 566.72 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 45267631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).