(E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide

C28H31F3N6O4S — CID 167107104

IUPAC(E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide
SMILES[H]/N=C(\NC(=O)/C=C(C)/N=C/CCC)c1cc(S(=O)(=O)NC2CN(c3ccc(C#N)c(C(F)(F)F)c3)C2)ccc1OCC
InChIInChI=1S/C28H31F3N6O4S/c1-4-6-11-34-18(3)12-26(38)35-27(33)23-14-22(9-10-25(23)41-5-2)42(39,40)36-20-16-37(17-20)21-8-7-19(15-32)24(13-21)28(29,30)31/h7-14,20,36H,4-6,16-17H2,1-3H3,(H2,33,35,38)/b18-12+,34-11+
InChIKeyAAYWXLMQSMSCEJ-GRCDEDMWSA-N
MW604.66 g/mol
LogP4.36
Rot. Bonds11

About (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide

(E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide (PubChem CID 167107104) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide
PubChem CID167107104
Molecular FormulaC28H31F3N6O4S
Molecular Weight604.66 g/mol
Exact Mass604.21
IUPAC Name(E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide
SMILES[H]/N=C(\NC(=O)/C=C(C)/N=C/CCC)c1cc(S(=O)(=O)NC2CN(c3ccc(C#N)c(C(F)(F)F)c3)C2)ccc1OCC
InChIInChI=1S/C28H31F3N6O4S/c1-4-6-11-34-18(3)12-26(38)35-27(33)23-14-22(9-10-25(23)41-5-2)42(39,40)36-20-16-37(17-20)21-8-7-19(15-32)24(13-21)28(29,30)31/h7-14,20,36H,4-6,16-17H2,1-3H3,(H2,33,35,38)/b18-12+,34-11+
InChIKeyAAYWXLMQSMSCEJ-GRCDEDMWSA-N
XLogP4.36
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 169489754
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide
CID 149183793
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
3-cyano-N-piperidin-4-yl-4-(trifluoromethyl)benzenesulfonamide
CID 120998884
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-5-methyloxolane-2-carboxamide
CID 91644693
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663

Frequently Asked Questions

What is the IUPAC name of (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide?
The IUPAC name of (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide (CID 167107104) is (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide.
What is the SMILES notation for (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide?
The canonical SMILES for (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide is [H]/N=C(\NC(=O)/C=C(C)/N=C/CCC)c1cc(S(=O)(=O)NC2CN(c3ccc(C#N)c(C(F)(F)F)c3)C2)ccc1OCC.
What is the InChIKey of (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide?
The InChIKey is AAYWXLMQSMSCEJ-GRCDEDMWSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-4-6-11-34-18(3)12-26(38)35-27(33)23-14-22(9-10-25(23)41-5-2)42(39,40)36-20-16-37(17-20)21-8-7-19(15-32)24(13-21)28(29,30)31/h7-14,20,36H,4-6,16-17H2,1-3H3,(H2,33,35,38)/b18-12+,34-11+.
What are the key properties of (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide?
(E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide has a molecular weight of 604.66 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(butylideneamino)-N-[5-[[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-3-yl]sulfamoyl]-2-ethoxybenzenecarboximidoyl]but-2-enamide is sourced from PubChem (CID 167107104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).