N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

C23H28ClN3O5S — CID 10300261

IUPACN-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCC(C)c1nc(-c2ccc(OCCNC[C@@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)co1
InChIInChI=1S/C23H28ClN3O5S/c1-15(2)23-26-21(14-32-23)16-4-7-18(8-5-16)31-11-10-25-13-22(28)17-6-9-19(24)20(12-17)27-33(3,29)30/h4-9,12,14-15,22,25,27-28H,10-11,13H2,1-3H3/t22-/m1/s1
InChIKeyPMZDJCNUGXQSRS-JOCHJYFZSA-N
MW494.01 g/mol
LogP4.19
Rot. Bonds11

About N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 10300261) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
PubChem CID10300261
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC NameN-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCC(C)c1nc(-c2ccc(OCCNC[C@@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)co1
InChIInChI=1S/C23H28ClN3O5S/c1-15(2)23-26-21(14-32-23)16-4-7-18(8-5-16)31-11-10-25-13-22(28)17-6-9-19(24)20(12-17)27-33(3,29)30/h4-9,12,14-15,22,25,27-28H,10-11,13H2,1-3H3/t22-/m1/s1
InChIKeyPMZDJCNUGXQSRS-JOCHJYFZSA-N
XLogP4.19
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.19
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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Related Compounds

(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethanol
CID 87975517
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
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N-[2-chloro-5-[(1R)-1-hydroxy-2-[2-[(7-methoxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
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N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141438
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[(7-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10206627
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
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N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280024
2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide
CID 22560774
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
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N-[5-(2-bromo-1-hydroxyethyl)-2-chlorophenyl]methanesulfonamide
CID 18615156
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CID 54553582

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (CID 10300261) is N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is CC(C)c1nc(-c2ccc(OCCNC[C@@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)co1.
What is the InChIKey of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is PMZDJCNUGXQSRS-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-15(2)23-26-21(14-32-23)16-4-7-18(8-5-16)31-11-10-25-13-22(28)17-6-9-19(24)20(12-17)27-33(3,29)30/h4-9,12,14-15,22,25,27-28H,10-11,13H2,1-3H3/t22-/m1/s1.
What are the key properties of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 494.01 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10300261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).