N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide

C16H23N3O4S — CID 89237601

IUPACN-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C16H23N3O4S/c1-4-16(21)17-10-5-11-19(3)24(22,23)15-8-6-14(7-9-15)12-18-13(2)20/h4,6-9H,1,5,10-12H2,2-3H3,(H,17,21)(H,18,20)
InChIKeyWUUDTLYBFNKTFA-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.64
Rot. Bonds9

About N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide

N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide (PubChem CID 89237601) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide
PubChem CID89237601
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C16H23N3O4S/c1-4-16(21)17-10-5-11-19(3)24(22,23)15-8-6-14(7-9-15)12-18-13(2)20/h4,6-9H,1,5,10-12H2,2-3H3,(H,17,21)(H,18,20)
InChIKeyWUUDTLYBFNKTFA-UHFFFAOYSA-N
XLogP0.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 66675297
benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
CID 89237490
N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 89237286
4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 89239167
N-[[4-[2-hydroxyethyl(propyl)sulfamoyl]phenyl]methyl]acetamide
CID 61425416
N-[(4-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 27660395
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-benzylbutanamide
CID 40695620
N-[3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl-methylamino]propyl]prop-2-enamide
CID 89237716
N-[[4-[methyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]methyl]acetamide
CID 167806334
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
N-[3-[methyl-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]propyl]prop-2-enamide
CID 89236259
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide (CID 89237601) is N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide is C=CC(=O)NCCCN(C)S(=O)(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide?
The InChIKey is WUUDTLYBFNKTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-4-16(21)17-10-5-11-19(3)24(22,23)15-8-6-14(7-9-15)12-18-13(2)20/h4,6-9H,1,5,10-12H2,2-3H3,(H,17,21)(H,18,20).
What are the key properties of N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide?
N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide has a molecular weight of 353.44 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide is sourced from PubChem (CID 89237601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).