2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide

C18H30N3O5S+ — CID 7421417

IUPAC2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCC[NH+]2CCOCC2)cc1C
InChIInChI=1S/C18H29N3O5S/c1-15-13-16(5-6-17(15)25-3)27(23,24)20(2)14-18(22)19-7-4-8-21-9-11-26-12-10-21/h5-6,13H,4,7-12,14H2,1-3H3,(H,19,22)/p+1
InChIKeyRESKYUORJDTQJN-UHFFFAOYSA-O
MW400.52 g/mol
LogP-0.95
Rot. Bonds9

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide (PubChem CID 7421417) has the molecular formula C18H30N3O5S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
PubChem CID7421417
Molecular FormulaC18H30N3O5S+
Molecular Weight400.52 g/mol
Exact Mass400.19
IUPAC Name2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCC[NH+]2CCOCC2)cc1C
InChIInChI=1S/C18H29N3O5S/c1-15-13-16(5-6-17(15)25-3)27(23,24)20(2)14-18(22)19-7-4-8-21-9-11-26-12-10-21/h5-6,13H,4,7-12,14H2,1-3H3,(H,19,22)/p+1
InChIKeyRESKYUORJDTQJN-UHFFFAOYSA-O
XLogP-0.95
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3608419
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 92645558
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ium-1-ylpropyl)acetamide
CID 9405951
N-[3-(dimethylamino)propyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30271841
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561386
N-(4-bromophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 5128990
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 92512484
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 28546744

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide (CID 7421417) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC[NH+]2CCOCC2)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The InChIKey is RESKYUORJDTQJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O5S/c1-15-13-16(5-6-17(15)25-3)27(23,24)20(2)14-18(22)19-7-4-8-21-9-11-26-12-10-21/h5-6,13H,4,7-12,14H2,1-3H3,(H,19,22)/p+1.
What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide has a molecular weight of 400.52 g/mol, XLogP of -0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide is sourced from PubChem (CID 7421417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).