4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide

C24H27N3O5S — CID 18662692

IUPAC4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(N)=O)cc2)ccc1O
InChIInChI=1S/C24H27N3O5S/c1-33(31,32)27-21-14-19(11-12-22(21)28)23(29)15-26-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(25)30/h2-12,14,20,23,26-29H,13,15H2,1H3,(H2,25,30)/t20-,23+/m1/s1
InChIKeyDERQWQNNZHXXOL-OFNKIYASSA-N
MW469.56 g/mol
LogP2.47
Rot. Bonds10

About 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide

4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide (PubChem CID 18662692) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide
PubChem CID18662692
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(N)=O)cc2)ccc1O
InChIInChI=1S/C24H27N3O5S/c1-33(31,32)27-21-14-19(11-12-22(21)28)23(29)15-26-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(25)30/h2-12,14,20,23,26-29H,13,15H2,1H3,(H2,25,30)/t20-,23+/m1/s1
InChIKeyDERQWQNNZHXXOL-OFNKIYASSA-N
XLogP2.47
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide?
The IUPAC name of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide (CID 18662692) is 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide.
What is the SMILES notation for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide?
The canonical SMILES for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide is CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(N)=O)cc2)ccc1O.
What is the InChIKey of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide?
The InChIKey is DERQWQNNZHXXOL-OFNKIYASSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-33(31,32)27-21-14-19(11-12-22(21)28)23(29)15-26-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(25)30/h2-12,14,20,23,26-29H,13,15H2,1H3,(H2,25,30)/t20-,23+/m1/s1.
What are the key properties of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide?
4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide has a molecular weight of 469.56 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzamide is sourced from PubChem (CID 18662692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).