4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid

C30H36N2O7S — CID 11444477

IUPAC4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(C(=O)O)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C30H36N2O7S/c1-40(36,37)32-28-17-27(15-16-29(28)39-19-21-5-3-2-4-6-21)38-20-26(33)18-31-25-13-11-23(12-14-25)22-7-9-24(10-8-22)30(34)35/h2-10,15-17,23,25-26,31-33H,11-14,18-20H2,1H3,(H,34,35)/t23?,25?,26-/m0/s1
InChIKeyJUMOANRPVKIHFI-HEIUKZKOSA-N
MW568.69 g/mol
LogP4.39
Rot. Bonds13

About 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid

4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid (PubChem CID 11444477) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
PubChem CID11444477
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(C(=O)O)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C30H36N2O7S/c1-40(36,37)32-28-17-27(15-16-29(28)39-19-21-5-3-2-4-6-21)38-20-26(33)18-31-25-13-11-23(12-14-25)22-7-9-24(10-8-22)30(34)35/h2-10,15-17,23,25-26,31-33H,11-14,18-20H2,1H3,(H,34,35)/t23?,25?,26-/m0/s1
InChIKeyJUMOANRPVKIHFI-HEIUKZKOSA-N
XLogP4.39
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid with MolForge

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Related Compounds

N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11227928
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
CID 68583502
[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
CID 87802355
N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11386674
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
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 22182063
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
CID 57220652

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid?
The IUPAC name of 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid (CID 11444477) is 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid?
The canonical SMILES for 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid is CS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(C(=O)O)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid?
The InChIKey is JUMOANRPVKIHFI-HEIUKZKOSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-40(36,37)32-28-17-27(15-16-29(28)39-19-21-5-3-2-4-6-21)38-20-26(33)18-31-25-13-11-23(12-14-25)22-7-9-24(10-8-22)30(34)35/h2-10,15-17,23,25-26,31-33H,11-14,18-20H2,1H3,(H,34,35)/t23?,25?,26-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid?
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid has a molecular weight of 568.69 g/mol, XLogP of 4.39, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid is sourced from PubChem (CID 11444477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).