N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

C36H42N2O6S — CID 69198025

IUPACN-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(O)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C36H42N2O6S/c1-45(41,42)37-35-22-34(20-21-36(35)44-25-28-10-6-3-7-11-28)43-26-33(40)24-38(23-27-8-4-2-5-9-27)31-16-12-29(13-17-31)30-14-18-32(39)19-15-30/h2-11,14-15,18-22,29,31,33,37,39-40H,12-13,16-17,23-26H2,1H3/t29?,31?,33-/m1/s1
InChIKeySBRQWTCOXRJFDP-QFVKBYPNSA-N
MW630.81 g/mol
LogP6.31
Rot. Bonds14

About N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 69198025) has the molecular formula C36H42N2O6S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID69198025
Molecular FormulaC36H42N2O6S
Molecular Weight630.81 g/mol
Exact Mass630.28
IUPAC NameN-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(O)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C36H42N2O6S/c1-45(41,42)37-35-22-34(20-21-36(35)44-25-28-10-6-3-7-11-28)43-26-33(40)24-38(23-27-8-4-2-5-9-27)31-16-12-29(13-17-31)30-14-18-32(39)19-15-30/h2-11,14-15,18-22,29,31,33,37,39-40H,12-13,16-17,23-26H2,1H3/t29?,31?,33-/m1/s1
InChIKeySBRQWTCOXRJFDP-QFVKBYPNSA-N
XLogP6.31
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
CID 87802355
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11227928
ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate
CID 87914401
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 66648411
N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11386674
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide
CID 57028317
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 24714099
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (CID 69198025) is N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(OC[C@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(O)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is SBRQWTCOXRJFDP-QFVKBYPNSA-N. The full InChI is InChI=1S/C36H42N2O6S/c1-45(41,42)37-35-22-34(20-21-36(35)44-25-28-10-6-3-7-11-28)43-26-33(40)24-38(23-27-8-4-2-5-9-27)31-16-12-29(13-17-31)30-14-18-32(39)19-15-30/h2-11,14-15,18-22,29,31,33,37,39-40H,12-13,16-17,23-26H2,1H3/t29?,31?,33-/m1/s1.
What are the key properties of N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 630.81 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 69198025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).