[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate

C26H26N2O6S — CID 4832601

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)OC(C)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-19(26(30)27-18-21-6-4-3-5-7-21)34-25(29)17-10-20-8-15-24(16-9-20)35(31,32)28-22-11-13-23(33-2)14-12-22/h3-17,19,28H,18H2,1-2H3,(H,27,30)
InChIKeyKXQLMAVYIDELFR-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.76
Rot. Bonds10

About [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate

[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 4832601) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID4832601
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)OC(C)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-19(26(30)27-18-21-6-4-3-5-7-21)34-25(29)17-10-20-8-15-24(16-9-20)35(31,32)28-22-11-13-23(33-2)14-12-22/h3-17,19,28H,18H2,1-2H3,(H,27,30)
InChIKeyKXQLMAVYIDELFR-UHFFFAOYSA-N
XLogP3.76
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 42977453
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786924
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 4832601) is [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate is COc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)OC(C)C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is KXQLMAVYIDELFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-19(26(30)27-18-21-6-4-3-5-7-21)34-25(29)17-10-20-8-15-24(16-9-20)35(31,32)28-22-11-13-23(33-2)14-12-22/h3-17,19,28H,18H2,1-2H3,(H,27,30).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 494.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 4832601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).