(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide

C24H27N3O3S — CID 108759487

IUPAC(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H27N3O3S/c25-19-22(18-21-8-4-3-5-9-21)24(28)26-15-14-20-10-12-23(13-11-20)31(29,30)27-16-6-1-2-7-17-27/h3-5,8-13,18H,1-2,6-7,14-17H2,(H,26,28)/b22-18+
InChIKeyUKOCWLASBVMYFW-RELWKKBWSA-N
MW437.57 g/mol
LogP3.52
Rot. Bonds7

About (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide

(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide (PubChem CID 108759487) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide
PubChem CID108759487
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H27N3O3S/c25-19-22(18-21-8-4-3-5-9-21)24(28)26-15-14-20-10-12-23(13-11-20)31(29,30)27-16-6-1-2-7-17-27/h3-5,8-13,18H,1-2,6-7,14-17H2,(H,26,28)/b22-18+
InChIKeyUKOCWLASBVMYFW-RELWKKBWSA-N
XLogP3.52
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide
CID 108759486
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
N'-(2-bromophenyl)-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30127041
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-cyanobenzamide
CID 108736551
N'-butan-2-yl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 43888275
N-(3-methoxypropyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126490
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
(Z)-2-cyano-N-(2-phenylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835242
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide (CID 108759487) is (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide?
The InChIKey is UKOCWLASBVMYFW-RELWKKBWSA-N. The full InChI is InChI=1S/C24H27N3O3S/c25-19-22(18-21-8-4-3-5-9-21)24(28)26-15-14-20-10-12-23(13-11-20)31(29,30)27-16-6-1-2-7-17-27/h3-5,8-13,18H,1-2,6-7,14-17H2,(H,26,28)/b22-18+.
What are the key properties of (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide?
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2-cyano-3-phenylprop-2-enamide is sourced from PubChem (CID 108759487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).