4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide

C27H32N2O4S2 — CID 42639489

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide
SMILESCCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C27H32N2O4S2/c1-3-17-34-26-18-23(13-14-24(26)27(31)29-35(2,32)33)21-11-9-20(10-12-21)15-16-28-19-25(30)22-7-5-4-6-8-22/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyMDRWTBCRFIDUNJ-VWLOTQADSA-N
MW512.70 g/mol
LogP4.41
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide (PubChem CID 42639489) has the molecular formula C27H32N2O4S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide
PubChem CID42639489
Molecular FormulaC27H32N2O4S2
Molecular Weight512.70 g/mol
Exact Mass512.18
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide
SMILESCCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C27H32N2O4S2/c1-3-17-34-26-18-23(13-14-24(26)27(31)29-35(2,32)33)21-11-9-20(10-12-21)15-16-28-19-25(30)22-7-5-4-6-8-22/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyMDRWTBCRFIDUNJ-VWLOTQADSA-N
XLogP4.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide (CID 42639489) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide is CCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide?
The InChIKey is MDRWTBCRFIDUNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O4S2/c1-3-17-34-26-18-23(13-14-24(26)27(31)29-35(2,32)33)21-11-9-20(10-12-21)15-16-28-19-25(30)22-7-5-4-6-8-22/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide has a molecular weight of 512.70 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide is sourced from PubChem (CID 42639489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).