ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate

C18H26ClNO5S — CID 67369690

IUPACethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO5S/c1-4-25-18(22)6-5-11-20(16(13-21)12-14(2)3)26(23,24)17-9-7-15(19)8-10-17/h5-10,14,16,21H,4,11-13H2,1-3H3/b6-5+
InChIKeyRDHLIHODHKDIFQ-AATRIKPKSA-N
MW403.93 g/mol
LogP2.86
Rot. Bonds10

About ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate

ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate (PubChem CID 67369690) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
PubChem CID67369690
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Nameethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO5S/c1-4-25-18(22)6-5-11-20(16(13-21)12-14(2)3)26(23,24)17-9-7-15(19)8-10-17/h5-10,14,16,21H,4,11-13H2,1-3H3/b6-5+
InChIKeyRDHLIHODHKDIFQ-AATRIKPKSA-N
XLogP2.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 67368681
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
CID 67369106
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 87373691
N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 87374153
4-chloro-N-pentan-3-yl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11632263
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate
CID 86589750
ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198361
ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate
CID 80548910
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 67366702
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate (CID 67369690) is ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
The InChIKey is RDHLIHODHKDIFQ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H26ClNO5S/c1-4-25-18(22)6-5-11-20(16(13-21)12-14(2)3)26(23,24)17-9-7-15(19)8-10-17/h5-10,14,16,21H,4,11-13H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate has a molecular weight of 403.93 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate is sourced from PubChem (CID 67369690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).