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

C19H24N3O6S+ — CID 7429809

IUPACN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1N(C[C@@H](O)C[NH+]1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23N3O6S/c23-16(14-20-10-12-28-13-11-20)15-21(18-8-4-5-9-19(18)22(24)25)29(26,27)17-6-2-1-3-7-17/h1-9,16,23H,10-15H2/p+1/t16-/m0/s1
InChIKeyDMWNKPHJXKKLSB-INIZCTEOSA-O
MW422.48 g/mol
LogP0.07
Rot. Bonds8

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

N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide (PubChem CID 7429809) has the molecular formula C19H24N3O6S+ and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide
PubChem CID7429809
Molecular FormulaC19H24N3O6S+
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1N(C[C@@H](O)C[NH+]1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23N3O6S/c23-16(14-20-10-12-28-13-11-20)15-21(18-8-4-5-9-19(18)22(24)25)29(26,27)17-6-2-1-3-7-17/h1-9,16,23H,10-15H2/p+1/t16-/m0/s1
InChIKeyDMWNKPHJXKKLSB-INIZCTEOSA-O
XLogP0.07
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-N-(4-methylphenyl)benzenesulfonamide
CID 1390099
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
CID 7378153
N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
CID 44654829
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(5-nitronaphthalen-1-yl)benzenesulfonamide
CID 3515324
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide (CID 7429809) is N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1N(C[C@@H](O)C[NH+]1CCOCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide?
The InChIKey is DMWNKPHJXKKLSB-INIZCTEOSA-O. The full InChI is InChI=1S/C19H23N3O6S/c23-16(14-20-10-12-28-13-11-20)15-21(18-8-4-5-9-19(18)22(24)25)29(26,27)17-6-2-1-3-7-17/h1-9,16,23H,10-15H2/p+1/t16-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide?
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide has a molecular weight of 422.48 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(2-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 7429809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).