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

C40H44N2O8S2 — CID 99674364

IUPACN-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)COc2ccc(OC[C@H](O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H44N2O8S2/c1-29-5-13-33(14-6-29)41(51(45,46)39-21-9-31(3)10-22-39)25-35(43)27-49-37-17-19-38(20-18-37)50-28-36(44)26-42(34-15-7-30(2)8-16-34)52(47,48)40-23-11-32(4)12-24-40/h5-24,35-36,43-44H,25-28H2,1-4H3/t35-,36+
InChIKeyQCJQJWCQQYWSEX-TYHGNQNSSA-N
MW744.93 g/mol
LogP6.19
Rot. Bonds16

About 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

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 (PubChem CID 99674364) has the molecular formula C40H44N2O8S2 and a molecular weight of 744.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID99674364
Molecular FormulaC40H44N2O8S2
Molecular Weight744.93 g/mol
Exact Mass744.25
IUPAC NameN-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)COc2ccc(OC[C@H](O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H44N2O8S2/c1-29-5-13-33(14-6-29)41(51(45,46)39-21-9-31(3)10-22-39)25-35(43)27-49-37-17-19-38(20-18-37)50-28-36(44)26-42(34-15-7-30(2)8-16-34)52(47,48)40-23-11-32(4)12-24-40/h5-24,35-36,43-44H,25-28H2,1-4H3/t35-,36+
InChIKeyQCJQJWCQQYWSEX-TYHGNQNSSA-N
XLogP6.19
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide
CID 2140050
[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride
CID 44659116
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 94850901
N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 27370916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(C[C@H](O)COc2ccc(OC[C@H](O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QCJQJWCQQYWSEX-TYHGNQNSSA-N. The full InChI is InChI=1S/C40H44N2O8S2/c1-29-5-13-33(14-6-29)41(51(45,46)39-21-9-31(3)10-22-39)25-35(43)27-49-37-17-19-38(20-18-37)50-28-36(44)26-42(34-15-7-30(2)8-16-34)52(47,48)40-23-11-32(4)12-24-40/h5-24,35-36,43-44H,25-28H2,1-4H3/t35-,36+.
What are the key properties of 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?
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 has a molecular weight of 744.93 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99674364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).