(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

C21H23N3O4S — CID 33449264

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C21H23N3O4S/c1-15(2)24-29(26,27)14-17-8-4-3-7-16(17)13-22-20(25)11-12-21-23-18-9-5-6-10-19(18)28-21/h3-12,15,24H,13-14H2,1-2H3,(H,22,25)/b12-11+
InChIKeyMJYGLIVMWXJYPL-VAWYXSNFSA-N
MW413.50 g/mol
LogP2.99
Rot. Bonds8

About (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 33449264) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID33449264
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C21H23N3O4S/c1-15(2)24-29(26,27)14-17-8-4-3-7-16(17)13-22-20(25)11-12-21-23-18-9-5-6-10-19(18)28-21/h3-12,15,24H,13-14H2,1-2H3,(H,22,25)/b12-11+
InChIKeyMJYGLIVMWXJYPL-VAWYXSNFSA-N
XLogP2.99
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 33452979
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
2-oxo-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]chromene-3-carboxamide
CID 18121330
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 119307074
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (CID 33449264) is (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is MJYGLIVMWXJYPL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15(2)24-29(26,27)14-17-8-4-3-7-16(17)13-22-20(25)11-12-21-23-18-9-5-6-10-19(18)28-21/h3-12,15,24H,13-14H2,1-2H3,(H,22,25)/b12-11+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 33449264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).