N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C18H24N2O6S — CID 25107694

IUPACN-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H24N2O6S/c1-27(24,25)20-14-3-5-16(6-4-14)26-12-15(21)11-19-9-8-13-2-7-17(22)18(23)10-13/h2-7,10,15,19-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyBHTZNBYVQOYAHK-HNNXBMFYSA-N
MW396.47 g/mol
LogP1.04
Rot. Bonds10

About N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107694) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107694
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H24N2O6S/c1-27(24,25)20-14-3-5-16(6-4-14)26-12-15(21)11-19-9-8-13-2-7-17(22)18(23)10-13/h2-7,10,15,19-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyBHTZNBYVQOYAHK-HNNXBMFYSA-N
XLogP1.04
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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 N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107694) is N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is BHTZNBYVQOYAHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-27(24,25)20-14-3-5-16(6-4-14)26-12-15(21)11-19-9-8-13-2-7-17(22)18(23)10-13/h2-7,10,15,19-23H,8-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).