N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

C24H34N2O4S — CID 27370916

IUPACN-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(C[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34N2O4S/c1-18-8-14-24(15-9-18)31(28,29)26(21-10-12-23(30-4)13-11-21)17-22(27)16-25-19(2)6-5-7-20(25)3/h8-15,19-20,22,27H,5-7,16-17H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyDPPITQLJNRVYME-JAXLGGSGSA-N
MW446.61 g/mol
LogP3.82
Rot. Bonds8

About N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 27370916) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID27370916
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC NameN-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(C[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34N2O4S/c1-18-8-14-24(15-9-18)31(28,29)26(21-10-12-23(30-4)13-11-21)17-22(27)16-25-19(2)6-5-7-20(25)3/h8-15,19-20,22,27H,5-7,16-17H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyDPPITQLJNRVYME-JAXLGGSGSA-N
XLogP3.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 40796334
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1077010
N-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 1125455
[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
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-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3151264
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1077008
N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1077012
(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
CID 42100963
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (CID 27370916) is N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(N(C[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is DPPITQLJNRVYME-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-18-8-14-24(15-9-18)31(28,29)26(21-10-12-23(30-4)13-11-21)17-22(27)16-25-19(2)6-5-7-20(25)3/h8-15,19-20,22,27H,5-7,16-17H2,1-4H3/t19-,20-,22+/m0/s1.
What are the key properties of N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 446.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 27370916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).