N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide

C21H21N3O3S — CID 143185071

IUPACN-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide
SMILESCCNc1cc(OC)ccc1/C(C#N)=C/C#Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-4-23-21-14-19(27-2)12-13-20(21)17(15-22)7-5-6-16-8-10-18(11-9-16)24-28(3,25)26/h7-14,23-24H,4H2,1-3H3/b17-7+
InChIKeyGAGNSOBDDJJERI-REZTVBANSA-N
MW395.48 g/mol
LogP3.46
Rot. Bonds6

About N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide

N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide (PubChem CID 143185071) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide
PubChem CID143185071
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide
SMILESCCNc1cc(OC)ccc1/C(C#N)=C/C#Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-4-23-21-14-19(27-2)12-13-20(21)17(15-22)7-5-6-16-8-10-18(11-9-16)24-28(3,25)26/h7-14,23-24H,4H2,1-3H3/b17-7+
InChIKeyGAGNSOBDDJJERI-REZTVBANSA-N
XLogP3.46
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-(2,2-dicyanoethenylamino)-4-methoxyphenyl]methanesulfonamide
CID 168545331
S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate
CID 14626447
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
[4-(methanesulfonamido)phenyl] 5-chloro-2-(ethylamino)benzoate
CID 99802669
2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
CID 115411259
1-cyano-N-(4-methoxyphenyl)-2-methylsulfanylethenesulfonamide
CID 68947212
2-amino-N-(4-cyanophenyl)-4-methoxybenzenesulfonamide
CID 29296458
S-methyl 2-(ethylamino)-5-methoxybenzenecarbothioate
CID 66490836
1-cyano-N-(2-hydroxy-5-methoxyphenyl)propane-1-sulfonamide
CID 102696024
1-cyano-2-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68946474
(Z)-2-[7-(ethylamino)-5-(2-oxoethyl)cyclohepta-1,4,6-trien-1-yl]-5-(3-methoxyphenyl)pent-2-en-4-ynenitrile;methanamine
CID 143184504
N-(4-prop-2-enoxyphenyl)methanesulfonamide
CID 15675894

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide (CID 143185071) is N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide is CCNc1cc(OC)ccc1/C(C#N)=C/C#Cc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide?
The InChIKey is GAGNSOBDDJJERI-REZTVBANSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-23-21-14-19(27-2)12-13-20(21)17(15-22)7-5-6-16-8-10-18(11-9-16)24-28(3,25)26/h7-14,23-24H,4H2,1-3H3/b17-7+.
What are the key properties of N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide?
N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-4-cyano-4-[2-(ethylamino)-4-methoxyphenyl]but-3-en-1-ynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 143185071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).