N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide

C20H27N2O4S+ — CID 1390099

IUPACN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@@H](O)C[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-17-7-9-18(10-8-17)22(27(24,25)20-5-3-2-4-6-20)16-19(23)15-21-11-13-26-14-12-21/h2-10,19,23H,11-16H2,1H3/p+1/t19-/m0/s1
InChIKeyXYNPUNNUQVVXKO-IBGZPJMESA-O
MW391.51 g/mol
LogP0.47
Rot. Bonds7

About N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide

N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1390099) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1390099
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC NameN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C[C@@H](O)C[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-17-7-9-18(10-8-17)22(27(24,25)20-5-3-2-4-6-20)16-19(23)15-21-11-13-26-14-12-21/h2-10,19,23H,11-16H2,1H3/p+1/t19-/m0/s1
InChIKeyXYNPUNNUQVVXKO-IBGZPJMESA-O
XLogP0.47
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-phenylbenzenesulfonamide
CID 3451825
N-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 7429800
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
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-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 6963649
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
CID 44654829

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide (CID 1390099) is N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C[C@@H](O)C[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is XYNPUNNUQVVXKO-IBGZPJMESA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-17-7-9-18(10-8-17)22(27(24,25)20-5-3-2-4-6-20)16-19(23)15-21-11-13-26-14-12-21/h2-10,19,23H,11-16H2,1H3/p+1/t19-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 391.51 g/mol, XLogP of 0.47, 7 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-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1390099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).