(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide

C20H25N3O4S — CID 166742184

IUPAC(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide
SMILESC#CC(=O)N(c1ccc(S(N)(=O)=O)cc1)C(C(=O)NC(C)(C)C)/C(C=C)=C/C
InChIInChI=1S/C20H25N3O4S/c1-7-14(8-2)18(19(25)22-20(4,5)6)23(17(24)9-3)15-10-12-16(13-11-15)28(21,26)27/h3,7-8,10-13,18H,1H2,2,4-6H3,(H,22,25)(H2,21,26,27)/b14-8+
InChIKeyWCZOYRKHPHXETI-RIYZIHGNSA-N
MW403.50 g/mol
LogP1.72
Rot. Bonds6

About (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide

(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide (PubChem CID 166742184) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide
PubChem CID166742184
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide
SMILESC#CC(=O)N(c1ccc(S(N)(=O)=O)cc1)C(C(=O)NC(C)(C)C)/C(C=C)=C/C
InChIInChI=1S/C20H25N3O4S/c1-7-14(8-2)18(19(25)22-20(4,5)6)23(17(24)9-3)15-10-12-16(13-11-15)28(21,26)27/h3,7-8,10-13,18H,1H2,2,4-6H3,(H,22,25)(H2,21,26,27)/b14-8+
InChIKeyWCZOYRKHPHXETI-RIYZIHGNSA-N
XLogP1.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[1-(4-sulfamoylphenyl)ethylamino]acetamide
CID 115356169
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
4-[1-(pent-4-en-2-ylamino)ethyl]benzenesulfonamide
CID 115898648
N-methyl-N-(4-sulfamoylphenyl)but-2-ynamide
CID 107992625
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 146148668
1-[(4-sulfamoylphenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915064
4-(2-hydroxy-3,3-dimethylbutyl)benzenesulfonamide
CID 63201446
4-ethynylbenzenesulfonamide
CID 87926741
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
N-[4-(diethylamino)phenyl]-N'-(4-sulfamoylphenyl)oxamide
CID 108508799
N-propan-2-yl-2-[1-(4-sulfamoylphenyl)ethylamino]acetamide
CID 43218255
4-(N-(4-sulfamoylphenyl)anilino)benzoic acid
CID 174477700

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide?
The IUPAC name of (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide (CID 166742184) is (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide is C#CC(=O)N(c1ccc(S(N)(=O)=O)cc1)C(C(=O)NC(C)(C)C)/C(C=C)=C/C.
What is the InChIKey of (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide?
The InChIKey is WCZOYRKHPHXETI-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-7-14(8-2)18(19(25)22-20(4,5)6)23(17(24)9-3)15-10-12-16(13-11-15)28(21,26)27/h3,7-8,10-13,18H,1H2,2,4-6H3,(H,22,25)(H2,21,26,27)/b14-8+.
What are the key properties of (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide?
(E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide has a molecular weight of 403.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-ethenyl-2-(N-prop-2-ynoyl-4-sulfamoylanilino)pent-3-enamide is sourced from PubChem (CID 166742184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).