4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide

C30H37N3O5S — CID 42639656

IUPAC4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35)/t28-/m0/s1
InChIKeyVTKMLZIGOBSURB-NDEPHWFRSA-N
MW551.71 g/mol
LogP4.20
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide (PubChem CID 42639656) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide
PubChem CID42639656
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35)/t28-/m0/s1
InChIKeyVTKMLZIGOBSURB-NDEPHWFRSA-N
XLogP4.20
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide (CID 42639656) is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide?
The InChIKey is VTKMLZIGOBSURB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35)/t28-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide?
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide has a molecular weight of 551.71 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 42639656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).