N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

C24H28N2O7S2 — CID 23134227

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ccc1O
InChIInChI=1S/C24H28N2O7S2/c1-34(29,30)21-10-5-18(6-11-21)17-3-8-20(9-4-17)33-14-13-25-16-24(28)19-7-12-23(27)22(15-19)26-35(2,31)32/h3-12,15,24-28H,13-14,16H2,1-2H3
InChIKeyCQQAODOWCMFCMJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.54
Rot. Bonds11

About N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 23134227) has the molecular formula C24H28N2O7S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
PubChem CID23134227
Molecular FormulaC24H28N2O7S2
Molecular Weight520.63 g/mol
Exact Mass520.13
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ccc1O
InChIInChI=1S/C24H28N2O7S2/c1-34(29,30)21-10-5-18(6-11-21)17-3-8-20(9-4-17)33-14-13-25-16-24(28)19-7-12-23(27)22(15-19)26-35(2,31)32/h3-12,15,24-28H,13-14,16H2,1-2H3
InChIKeyCQQAODOWCMFCMJ-UHFFFAOYSA-N
XLogP2.54
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
CID 23134114
methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate
CID 69200879
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455
2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
CID 172685651
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
CID 23134344
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (CID 23134227) is N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(O)CNCCOc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is CQQAODOWCMFCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S2/c1-34(29,30)21-10-5-18(6-11-21)17-3-8-20(9-4-17)33-14-13-25-16-24(28)19-7-12-23(27)22(15-19)26-35(2,31)32/h3-12,15,24-28H,13-14,16H2,1-2H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 520.63 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23134227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).