N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide

C21H29N2O4S+ — CID 6963649

IUPACN-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(C[C@@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-27-20-12-10-18(11-13-20)23(28(25,26)21-8-4-2-5-9-21)17-19(24)16-22-14-6-3-7-15-22/h2,4-5,8-13,19,24H,3,6-7,14-17H2,1H3/p+1/t19-/m0/s1
InChIKeyGWYAIDQEXHNEOY-IBGZPJMESA-O
MW405.54 g/mol
LogP1.32
Rot. Bonds8

About N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 6963649) has the molecular formula C21H29N2O4S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID6963649
Molecular FormulaC21H29N2O4S+
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC NameN-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(C[C@@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-27-20-12-10-18(11-13-20)23(28(25,26)21-8-4-2-5-9-21)17-19(24)16-22-14-6-3-7-15-22/h2,4-5,8-13,19,24H,3,6-7,14-17H2,1H3/p+1/t19-/m0/s1
InChIKeyGWYAIDQEXHNEOY-IBGZPJMESA-O
XLogP1.32
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1390099
N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1077010
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1149863

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 6963649) is N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(C[C@@H](O)C[NH+]2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is GWYAIDQEXHNEOY-IBGZPJMESA-O. The full InChI is InChI=1S/C21H28N2O4S/c1-27-20-12-10-18(11-13-20)23(28(25,26)21-8-4-2-5-9-21)17-19(24)16-22-14-6-3-7-15-22/h2,4-5,8-13,19,24H,3,6-7,14-17H2,1H3/p+1/t19-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 405.54 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 6963649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).