(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide

C16H19N3O4S — CID 97378357

IUPAC(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide
SMILESCc1cccc(/C=C\C(=O)NCCNS(=O)(=O)Cc2ccon2)c1
InChIInChI=1S/C16H19N3O4S/c1-13-3-2-4-14(11-13)5-6-16(20)17-8-9-18-24(21,22)12-15-7-10-23-19-15/h2-7,10-11,18H,8-9,12H2,1H3,(H,17,20)/b6-5-
InChIKeyHREZNHTVGAVXAC-WAYWQWQTSA-N
MW349.41 g/mol
LogP1.23
Rot. Bonds8

About (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide

(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide (PubChem CID 97378357) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide
PubChem CID97378357
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide
SMILESCc1cccc(/C=C\C(=O)NCCNS(=O)(=O)Cc2ccon2)c1
InChIInChI=1S/C16H19N3O4S/c1-13-3-2-4-14(11-13)5-6-16(20)17-8-9-18-24(21,22)12-15-7-10-23-19-15/h2-7,10-11,18H,8-9,12H2,1H3,(H,17,20)/b6-5-
InChIKeyHREZNHTVGAVXAC-WAYWQWQTSA-N
XLogP1.23
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 32996503
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 32995754
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699968
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
CID 103713336
(E)-N-[2-(2-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 8643288
(E)-3-(3-aminophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide
CID 106416428
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide (CID 97378357) is (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide is Cc1cccc(/C=C\C(=O)NCCNS(=O)(=O)Cc2ccon2)c1.
What is the InChIKey of (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide?
The InChIKey is HREZNHTVGAVXAC-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-13-3-2-4-14(11-13)5-6-16(20)17-8-9-18-24(21,22)12-15-7-10-23-19-15/h2-7,10-11,18H,8-9,12H2,1H3,(H,17,20)/b6-5-.
What are the key properties of (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide?
(Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide has a molecular weight of 349.41 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methylphenyl)-N-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 97378357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).