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

C21H28N4O5S — CID 10575455

IUPAC4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O
InChIInChI=1S/C21H28N4O5S/c1-31(29,30)24-18-12-15(4-7-19(18)26)20(27)13-23-16-8-10-25(11-9-16)17-5-2-14(3-6-17)21(22)28/h2-7,12,16,20,23-24,26-27H,8-11,13H2,1H3,(H2,22,28)/t20-/m0/s1
InChIKeySKQVEPBWSASIEZ-FQEVSTJZSA-N
MW448.55 g/mol
LogP1.15
Rot. Bonds8

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

4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide (PubChem CID 10575455) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide
PubChem CID10575455
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O
InChIInChI=1S/C21H28N4O5S/c1-31(29,30)24-18-12-15(4-7-19(18)26)20(27)13-23-16-8-10-25(11-9-16)17-5-2-14(3-6-17)21(22)28/h2-7,12,16,20,23-24,26-27H,8-11,13H2,1H3,(H2,22,28)/t20-/m0/s1
InChIKeySKQVEPBWSASIEZ-FQEVSTJZSA-N
XLogP1.15
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide (CID 10575455) is 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide is CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O.
What is the InChIKey of 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide?
The InChIKey is SKQVEPBWSASIEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-31(29,30)24-18-12-15(4-7-19(18)26)20(27)13-23-16-8-10-25(11-9-16)17-5-2-14(3-6-17)21(22)28/h2-7,12,16,20,23-24,26-27H,8-11,13H2,1H3,(H2,22,28)/t20-/m0/s1.
What are the key properties of 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide?
4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide has a molecular weight of 448.55 g/mol, XLogP of 1.15, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 10575455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).