4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

C27H35Cl2N3O5S — CID 42640121

IUPAC4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21;;/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1
InChIKeyPQIYAYICSPPBOY-WLOLSGMKSA-N
MW584.57 g/mol
LogP4.12
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (PubChem CID 42640121) has the molecular formula C27H35Cl2N3O5S and a molecular weight of 584.57 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
PubChem CID42640121
Molecular FormulaC27H35Cl2N3O5S
Molecular Weight584.57 g/mol
Exact Mass583.17
IUPAC Name4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21;;/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1
InChIKeyPQIYAYICSPPBOY-WLOLSGMKSA-N
XLogP4.12
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 54.12
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]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (CID 42640121) is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
The InChIKey is PQIYAYICSPPBOY-WLOLSGMKSA-N. The full InChI is InChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21;;/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride has a molecular weight of 584.57 g/mol, XLogP of 4.12, 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]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is sourced from PubChem (CID 42640121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).