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

C30H39Cl2N3O5S — CID 42639655

IUPAC4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIInChI=1S/C30H37N3O5S.2ClH/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);2*1H/t28-;;/m0../s1
InChIKeyGJXOXZRRXUCBCQ-ZXVJYWQYSA-N
MW624.63 g/mol
LogP5.05
Rot. Bonds11

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

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 42639655) has the molecular formula C30H39Cl2N3O5S and a molecular weight of 624.63 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
PubChem CID42639655
Molecular FormulaC30H39Cl2N3O5S
Molecular Weight624.63 g/mol
Exact Mass623.20
IUPAC Name4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIInChI=1S/C30H37N3O5S.2ClH/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);2*1H/t28-;;/m0../s1
InChIKeyGJXOXZRRXUCBCQ-ZXVJYWQYSA-N
XLogP5.05
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 55.05
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;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride (CID 42639655) is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is GJXOXZRRXUCBCQ-ZXVJYWQYSA-N. The full InChI is InChI=1S/C30H37N3O5S.2ClH/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);2*1H/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;dihydrochloride?
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 624.63 g/mol, XLogP of 5.05, 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;dihydrochloride is sourced from PubChem (CID 42639655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).