2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide

C32H40N2O6S — CID 67098009

IUPAC2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C32H40N2O6S/c35-20-7-21-41(38,39)34-32(37)29-17-16-27(22-31(29)40-28-10-5-2-6-11-28)25-14-12-24(13-15-25)18-19-33-23-30(36)26-8-3-1-4-9-26/h1,3-4,8-9,12-17,22,28,30,33,35-36H,2,5-7,10-11,18-21,23H2,(H,34,37)/t30-/m1/s1
InChIKeyGKGWPFYTMOCIGK-SSEXGKCCSA-N
MW580.75 g/mol
LogP4.37
Rot. Bonds14

About 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide

2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide (PubChem CID 67098009) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
PubChem CID67098009
Molecular FormulaC32H40N2O6S
Molecular Weight580.75 g/mol
Exact Mass580.26
IUPAC Name2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C32H40N2O6S/c35-20-7-21-41(38,39)34-32(37)29-17-16-27(22-31(29)40-28-10-5-2-6-11-28)25-14-12-24(13-15-25)18-19-33-23-30(36)26-8-3-1-4-9-26/h1,3-4,8-9,12-17,22,28,30,33,35-36H,2,5-7,10-11,18-21,23H2,(H,34,37)/t30-/m1/s1
InChIKeyGKGWPFYTMOCIGK-SSEXGKCCSA-N
XLogP4.37
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide (CID 67098009) is 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
The InChIKey is GKGWPFYTMOCIGK-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H40N2O6S/c35-20-7-21-41(38,39)34-32(37)29-17-16-27(22-31(29)40-28-10-5-2-6-11-28)25-14-12-24(13-15-25)18-19-33-23-30(36)26-8-3-1-4-9-26/h1,3-4,8-9,12-17,22,28,30,33,35-36H,2,5-7,10-11,18-21,23H2,(H,34,37)/t30-/m1/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide has a molecular weight of 580.75 g/mol, XLogP of 4.37, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide is sourced from PubChem (CID 67098009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).