4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride

C31H35Cl2N3O4S2 — CID 67097865

IUPAC4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C31H33N3O4S2.2ClH/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25;;/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36);2*1H/t29-;;/m1../s1
InChIKeyURANAWBGXXCIIQ-SYXKTQFYSA-N
MW648.68 g/mol
LogP6.08
Rot. Bonds12

About 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride (PubChem CID 67097865) has the molecular formula C31H35Cl2N3O4S2 and a molecular weight of 648.68 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
PubChem CID67097865
Molecular FormulaC31H35Cl2N3O4S2
Molecular Weight648.68 g/mol
Exact Mass647.14
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C31H33N3O4S2.2ClH/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25;;/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36);2*1H/t29-;;/m1../s1
InChIKeyURANAWBGXXCIIQ-SYXKTQFYSA-N
XLogP6.08
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride (CID 67097865) is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride is CC(C)Sc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
The InChIKey is URANAWBGXXCIIQ-SYXKTQFYSA-N. The full InChI is InChI=1S/C31H33N3O4S2.2ClH/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25;;/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36);2*1H/t29-;;/m1../s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride has a molecular weight of 648.68 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 67097865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).