(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide

C13H15N3O4S — CID 94653719

IUPAC(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
SMILESCS(=O)(=O)NCCNC(=O)/C=C\c1nc2ccccc2o1
InChIInChI=1S/C13H15N3O4S/c1-21(18,19)15-9-8-14-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-7,15H,8-9H2,1H3,(H,14,17)/b7-6-
InChIKeyLPKLWGDPOGVMLD-SREVYHEPSA-N
MW309.35 g/mol
LogP0.51
Rot. Bonds6

About (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide

(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide (PubChem CID 94653719) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
PubChem CID94653719
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
SMILESCS(=O)(=O)NCCNC(=O)/C=C\c1nc2ccccc2o1
InChIInChI=1S/C13H15N3O4S/c1-21(18,19)15-9-8-14-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-7,15H,8-9H2,1H3,(H,14,17)/b7-6-
InChIKeyLPKLWGDPOGVMLD-SREVYHEPSA-N
XLogP0.51
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.51
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)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
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
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
CID 39982246
(E)-3-(1,3-benzoxazol-2-yl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 33449264
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
CID 72685714
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 17426636
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide (CID 94653719) is (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide is CS(=O)(=O)NCCNC(=O)/C=C\c1nc2ccccc2o1.
What is the InChIKey of (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide?
The InChIKey is LPKLWGDPOGVMLD-SREVYHEPSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-21(18,19)15-9-8-14-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-7,15H,8-9H2,1H3,(H,14,17)/b7-6-.
What are the key properties of (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide?
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide has a molecular weight of 309.35 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide is sourced from PubChem (CID 94653719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).