(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide

C25H30N2O4S — CID 42906533

IUPAC(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CC3CCC2C3)cc1
InChIInChI=1S/C25H30N2O4S/c1-17(23-16-18-7-8-20(23)15-18)27-32(29,30)22-12-10-21(11-13-22)26-25(28)14-9-19-5-3-4-6-24(19)31-2/h3-6,9-14,17-18,20,23,27H,7-8,15-16H2,1-2H3,(H,26,28)/b14-9+
InChIKeyIZPKLWOLXUNOKO-NTEUORMPSA-N
MW454.59 g/mol
LogP4.45
Rot. Bonds8

About (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 42906533) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID42906533
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CC3CCC2C3)cc1
InChIInChI=1S/C25H30N2O4S/c1-17(23-16-18-7-8-20(23)15-18)27-32(29,30)22-12-10-21(11-13-22)26-25(28)14-9-19-5-3-4-6-24(19)31-2/h3-6,9-14,17-18,20,23,27H,7-8,15-16H2,1-2H3,(H,26,28)/b14-9+
InChIKeyIZPKLWOLXUNOKO-NTEUORMPSA-N
XLogP4.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376416
N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376413
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
cis-(1S,2R)-N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 124838412
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide
CID 129376370
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzenesulfonamide
CID 4833444
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
CID 98607130
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721
3-acetamido-N-[4-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98444087
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 129376889

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 42906533) is (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CC3CCC2C3)cc1.
What is the InChIKey of (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IZPKLWOLXUNOKO-NTEUORMPSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-17(23-16-18-7-8-20(23)15-18)27-32(29,30)22-12-10-21(11-13-22)26-25(28)14-9-19-5-3-4-6-24(19)31-2/h3-6,9-14,17-18,20,23,27H,7-8,15-16H2,1-2H3,(H,26,28)/b14-9+.
What are the key properties of (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 454.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 42906533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).