(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

C26H28N2O5S — CID 108736377

IUPAC(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)NCCc3ccc(S(=O)(=O)NC4CCCC4)cc3)c(=O)c2c1
InChIInChI=1S/C26H28N2O5S/c1-18-6-12-24-23(16-18)26(30)20(17-33-24)9-13-25(29)27-15-14-19-7-10-22(11-8-19)34(31,32)28-21-4-2-3-5-21/h6-13,16-17,21,28H,2-5,14-15H2,1H3,(H,27,29)/b13-9+
InChIKeyIJSRGEBURVNSKC-UKTHLTGXSA-N
MW480.59 g/mol
LogP3.69
Rot. Bonds8

About (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108736377) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
PubChem CID108736377
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)NCCc3ccc(S(=O)(=O)NC4CCCC4)cc3)c(=O)c2c1
InChIInChI=1S/C26H28N2O5S/c1-18-6-12-24-23(16-18)26(30)20(17-33-24)9-13-25(29)27-15-14-19-7-10-22(11-8-19)34(31,32)28-21-4-2-3-5-21/h6-13,16-17,21,28H,2-5,14-15H2,1H3,(H,27,29)/b13-9+
InChIKeyIJSRGEBURVNSKC-UKTHLTGXSA-N
XLogP3.69
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.69
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

(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-methylbenzamide
CID 108736298
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 108736368
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
3-chloro-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2,2-dimethylpropanamide
CID 108759314
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]acetamide
CID 108759391
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
CID 108793024
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 98910520

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108736377) is (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)NCCc3ccc(S(=O)(=O)NC4CCCC4)cc3)c(=O)c2c1.
What is the InChIKey of (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is IJSRGEBURVNSKC-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18-6-12-24-23(16-18)26(30)20(17-33-24)9-13-25(29)27-15-14-19-7-10-22(11-8-19)34(31,32)28-21-4-2-3-5-21/h6-13,16-17,21,28H,2-5,14-15H2,1H3,(H,27,29)/b13-9+.
What are the key properties of (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 480.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108736377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).