4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

C28H35N3O8S2 — CID 45268516

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H35N3O8S2/c1-18(2)39-27-16-21(9-11-23(27)28(34)31-41(4,37)38)20-7-5-19(6-8-20)13-14-29-17-26(33)22-10-12-25(32)24(15-22)30-40(3,35)36/h5-12,15-16,18,26,29-30,32-33H,13-14,17H2,1-4H3,(H,31,34)/t26-/m0/s1
InChIKeyIJRUXEBHYFAHRG-SANMLTNESA-N
MW605.74 g/mol
LogP2.77
Rot. Bonds13

About 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (PubChem CID 45268516) has the molecular formula C28H35N3O8S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
PubChem CID45268516
Molecular FormulaC28H35N3O8S2
Molecular Weight605.74 g/mol
Exact Mass605.19
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H35N3O8S2/c1-18(2)39-27-16-21(9-11-23(27)28(34)31-41(4,37)38)20-7-5-19(6-8-20)13-14-29-17-26(33)22-10-12-25(32)24(15-22)30-40(3,35)36/h5-12,15-16,18,26,29-30,32-33H,13-14,17H2,1-4H3,(H,31,34)/t26-/m0/s1
InChIKeyIJRUXEBHYFAHRG-SANMLTNESA-N
XLogP2.77
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (CID 45268516) is 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The InChIKey is IJRUXEBHYFAHRG-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O8S2/c1-18(2)39-27-16-21(9-11-23(27)28(34)31-41(4,37)38)20-7-5-19(6-8-20)13-14-29-17-26(33)22-10-12-25(32)24(15-22)30-40(3,35)36/h5-12,15-16,18,26,29-30,32-33H,13-14,17H2,1-4H3,(H,31,34)/t26-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide has a molecular weight of 605.74 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is sourced from PubChem (CID 45268516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).