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

C25H26N2O4S — CID 6505286

IUPAC(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C/c1ccco1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-25(24(19-22-11-8-18-31-22)20-9-4-3-5-10-20)26-21-12-14-23(15-13-21)32(29,30)27-16-6-1-2-7-17-27/h3-5,8-15,18-19H,1-2,6-7,16-17H2,(H,26,28)/b24-19+
InChIKeyRTIBRYDJKWNUPH-LYBHJNIJSA-N
MW450.56 g/mol
LogP5.02
Rot. Bonds6

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

(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide (PubChem CID 6505286) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
PubChem CID6505286
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C/c1ccco1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-25(24(19-22-11-8-18-31-22)20-9-4-3-5-10-20)26-21-12-14-23(15-13-21)32(29,30)27-16-6-1-2-7-17-27/h3-5,8-15,18-19H,1-2,6-7,16-17H2,(H,26,28)/b24-19+
InChIKeyRTIBRYDJKWNUPH-LYBHJNIJSA-N
XLogP5.02
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6518487
(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 126177677
(E)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 126190947
N-[4-(diethylsulfamoyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 1284903
(E)-N-(3,4-dichlorophenyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 21372266
(Z)-2-methyl-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1305015
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057
(Z)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-2,3-diphenylprop-2-enamide
CID 108759486
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide (CID 6505286) is (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)/C(=C/c1ccco1)c1ccccc1.
What is the InChIKey of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide?
The InChIKey is RTIBRYDJKWNUPH-LYBHJNIJSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-25(24(19-22-11-8-18-31-22)20-9-4-3-5-10-20)26-21-12-14-23(15-13-21)32(29,30)27-16-6-1-2-7-17-27/h3-5,8-15,18-19H,1-2,6-7,16-17H2,(H,26,28)/b24-19+.
What are the key properties of (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide?
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide has a molecular weight of 450.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide is sourced from PubChem (CID 6505286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).