N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide

C22H30N2O4S — CID 1077010

IUPACN-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(C[C@@H](O)CN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-18-12-14-23(15-13-18)16-20(25)17-24(19-8-10-21(28-2)11-9-19)29(26,27)22-6-4-3-5-7-22/h3-11,18,20,25H,12-17H2,1-2H3/t20-/m0/s1
InChIKeyHEBARYKBIJUVBR-FQEVSTJZSA-N
MW418.56 g/mol
LogP2.98
Rot. Bonds8

About N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 1077010) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID1077010
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(C[C@@H](O)CN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-18-12-14-23(15-13-18)16-20(25)17-24(19-8-10-21(28-2)11-9-19)29(26,27)22-6-4-3-5-7-22/h3-11,18,20,25H,12-17H2,1-2H3/t20-/m0/s1
InChIKeyHEBARYKBIJUVBR-FQEVSTJZSA-N
XLogP2.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1077008
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1077012
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3151264
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
N-[(2R)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 27370916
N-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1149863
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3152323
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylnaphthalene-2-sulfonamide
CID 3293139

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 1077010) is N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(C[C@@H](O)CN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is HEBARYKBIJUVBR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-18-12-14-23(15-13-18)16-20(25)17-24(19-8-10-21(28-2)11-9-19)29(26,27)22-6-4-3-5-7-22/h3-11,18,20,25H,12-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 1077010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).