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

C26H26N2O6S — CID 42977453

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OC(C)C(=O)Nc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-5-4-6-22(17-18)27-26(30)19(2)34-25(29)16-9-20-7-14-24(15-8-20)35(31,32)28-21-10-12-23(33-3)13-11-21/h4-17,19,28H,1-3H3,(H,27,30)/b16-9+
InChIKeyLSOPODLJKVDARA-CXUHLZMHSA-N
MW494.57 g/mol
LogP4.39
Rot. Bonds9

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

[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 42977453) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID42977453
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OC(C)C(=O)Nc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-5-4-6-22(17-18)27-26(30)19(2)34-25(29)16-9-20-7-14-24(15-8-20)35(31,32)28-21-10-12-23(33-3)13-11-21/h4-17,19,28H,1-3H3,(H,27,30)/b16-9+
InChIKeyLSOPODLJKVDARA-CXUHLZMHSA-N
XLogP4.39
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.39
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-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 4832601
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 98387643
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953889
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726557
methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637171
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881444
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 42970548
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517458
(2R)-2-(4-methoxyphenoxy)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 41479035

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 42977453) is [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate is COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OC(C)C(=O)Nc3cccc(C)c3)cc2)cc1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is LSOPODLJKVDARA-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-18-5-4-6-22(17-18)27-26(30)19(2)34-25(29)16-9-20-7-14-24(15-8-20)35(31,32)28-21-10-12-23(33-3)13-11-21/h4-17,19,28H,1-3H3,(H,27,30)/b16-9+.
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 494.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 42977453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).