ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide

C25H35N3O5S — CID 143455005

IUPACethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide
SMILESCC.CCCCCCNC(=O)/C(=C\c1ccc(SC)cc1)c1ccc([N+](=O)[O-])cc1.O=CNO
InChIInChI=1S/C22H26N2O3S.C2H6.CH3NO2/c1-3-4-5-6-15-23-22(25)21(16-17-7-13-20(28-2)14-8-17)18-9-11-19(12-10-18)24(26)27;1-2;3-1-2-4/h7-14,16H,3-6,15H2,1-2H3,(H,23,25);1-2H3;1,4H,(H,2,3)/b21-16-;;
InChIKeyAYUHOHMYOMLJIL-LDDZECERSA-N
MW489.64 g/mol
LogP5.70
Rot. Bonds11

About ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide

ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide (PubChem CID 143455005) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide.

Molecular Properties

Compound Nameethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide
PubChem CID143455005
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Nameethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide
SMILESCC.CCCCCCNC(=O)/C(=C\c1ccc(SC)cc1)c1ccc([N+](=O)[O-])cc1.O=CNO
InChIInChI=1S/C22H26N2O3S.C2H6.CH3NO2/c1-3-4-5-6-15-23-22(25)21(16-17-7-13-20(28-2)14-8-17)18-9-11-19(12-10-18)24(26)27;1-2;3-1-2-4/h7-14,16H,3-6,15H2,1-2H3,(H,23,25);1-2H3;1,4H,(H,2,3)/b21-16-;;
InChIKeyAYUHOHMYOMLJIL-LDDZECERSA-N
XLogP5.70
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252
7-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyheptanamide
CID 140553186
6-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374698
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]carbamoylamino]-N-hydroxyhexanamide
CID 140553182
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
N-hydroxy-6-[[3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoyl]amino]hexanamide
CID 74374714
N-(3-formamidopropyl)-N'-(4-nitrophenyl)oxamide
CID 108513182
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-phenylmethoxyhexanamide
CID 24963204
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide?
The IUPAC name of ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide (CID 143455005) is ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide.
What is the SMILES notation for ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide?
The canonical SMILES for ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide is CC.CCCCCCNC(=O)/C(=C\c1ccc(SC)cc1)c1ccc([N+](=O)[O-])cc1.O=CNO.
What is the InChIKey of ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide?
The InChIKey is AYUHOHMYOMLJIL-LDDZECERSA-N. The full InChI is InChI=1S/C22H26N2O3S.C2H6.CH3NO2/c1-3-4-5-6-15-23-22(25)21(16-17-7-13-20(28-2)14-8-17)18-9-11-19(12-10-18)24(26)27;1-2;3-1-2-4/h7-14,16H,3-6,15H2,1-2H3,(H,23,25);1-2H3;1,4H,(H,2,3)/b21-16-;;.
What are the key properties of ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide?
ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide has a molecular weight of 489.64 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide is sourced from PubChem (CID 143455005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).