N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide

C25H28N2O5S — CID 2140050

IUPACN-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N2O5S/c1-19-9-15-25(16-10-19)33(30,31)27(22-7-5-4-6-8-22)17-23(29)18-32-24-13-11-21(12-14-24)26(3)20(2)28/h4-16,23,29H,17-18H2,1-3H3/t23-/m1/s1
InChIKeyAIFVZVRUEGXMEO-HSZRJFAPSA-N
MW468.58 g/mol
LogP3.61
Rot. Bonds9

About N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide

N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide (PubChem CID 2140050) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide
PubChem CID2140050
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC NameN-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N2O5S/c1-19-9-15-25(16-10-19)33(30,31)27(22-7-5-4-6-8-22)17-23(29)18-32-24-13-11-21(12-14-24)26(3)20(2)28/h4-16,23,29H,17-18H2,1-3H3/t23-/m1/s1
InChIKeyAIFVZVRUEGXMEO-HSZRJFAPSA-N
XLogP3.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
N-[4-[3-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]-2-hydroxypropoxy]phenyl]-N-methylacetamide
CID 2950375
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897149
N-[1-(4-methoxyphenoxy)propan-2-yl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902234
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 983510
N-[4-[(2S)-3-carbazol-9-yl-2-hydroxypropoxy]phenyl]-N-methylacetamide
CID 2136203

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide (CID 2140050) is N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide?
The InChIKey is AIFVZVRUEGXMEO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-19-9-15-25(16-10-19)33(30,31)27(22-7-5-4-6-8-22)17-23(29)18-32-24-13-11-21(12-14-24)26(3)20(2)28/h4-16,23,29H,17-18H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide?
N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide has a molecular weight of 468.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide is sourced from PubChem (CID 2140050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).