N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide

C17H22N2O4S — CID 41476250

IUPACN-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide
SMILESCNc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H22N2O4S/c1-13-3-9-17(10-4-13)24(21,22)19-11-15(20)12-23-16-7-5-14(18-2)6-8-16/h3-10,15,18-20H,11-12H2,1-2H3/t15-/m1/s1
InChIKeyMHHDZGCRGRWPFS-OAHLLOKOSA-N
MW350.44 g/mol
LogP1.75
Rot. Bonds8

About N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide

N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide (PubChem CID 41476250) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide
PubChem CID41476250
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide
SMILESCNc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H22N2O4S/c1-13-3-9-17(10-4-13)24(21,22)19-11-15(20)12-23-16-7-5-14(18-2)6-8-16/h3-10,15,18-20H,11-12H2,1-2H3/t15-/m1/s1
InChIKeyMHHDZGCRGRWPFS-OAHLLOKOSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51504925
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide
CID 1300823
N-(2-hydroxy-3-prop-2-enoxypropyl)-4-methylbenzenesulfonamide
CID 71419925
4-chloro-N-(2-hydroxy-3-phenoxypropyl)benzenesulfonamide
CID 166232814
N-(4-methylphenyl)-2-[4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126212360
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide (CID 41476250) is N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide is CNc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide?
The InChIKey is MHHDZGCRGRWPFS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-13-3-9-17(10-4-13)24(21,22)19-11-15(20)12-23-16-7-5-14(18-2)6-8-16/h3-10,15,18-20H,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide?
N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 41476250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).