(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C20H22N2O3S2 — CID 9073784

IUPAC(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/Sc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O3S2/c23-20(13-16-26-18-7-3-1-4-8-18)21-17-9-11-19(12-10-17)27(24,25)22-14-5-2-6-15-22/h1,3-4,7-13,16H,2,5-6,14-15H2,(H,21,23)/b16-13+
InChIKeyOQGMLLDFKAJPEL-DTQAZKPQSA-N
MW402.54 g/mol
LogP4.11
Rot. Bonds6

About (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 9073784) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID9073784
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/Sc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O3S2/c23-20(13-16-26-18-7-3-1-4-8-18)21-17-9-11-19(12-10-17)27(24,25)22-14-5-2-6-15-22/h1,3-4,7-13,16H,2,5-6,14-15H2,(H,21,23)/b16-13+
InChIKeyOQGMLLDFKAJPEL-DTQAZKPQSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.11
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)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
CID 2265448
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
2-phenyl-2-phenylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2928700
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 9073784) is (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/Sc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is OQGMLLDFKAJPEL-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c23-20(13-16-26-18-7-3-1-4-8-18)21-17-9-11-19(12-10-17)27(24,25)22-14-5-2-6-15-22/h1,3-4,7-13,16H,2,5-6,14-15H2,(H,21,23)/b16-13+.
What are the key properties of (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 402.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 9073784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).