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

C23H28N2O4S — CID 66872579

IUPAC(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCC(C)Oc1ccc(NC(=O)/C=C/c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C23H28N2O4S/c1-18(2)29-21-12-10-20(11-13-21)24-23(26)14-9-19-7-6-8-22(17-19)30(27,28)25-15-4-3-5-16-25/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,24,26)/b14-9+
InChIKeyUAUPDXNGECRDCQ-NTEUORMPSA-N
MW428.55 g/mol
LogP4.30
Rot. Bonds7

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

(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 66872579) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID66872579
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCC(C)Oc1ccc(NC(=O)/C=C/c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C23H28N2O4S/c1-18(2)29-21-12-10-20(11-13-21)24-23(26)14-9-19-7-6-8-22(17-19)30(27,28)25-15-4-3-5-16-25/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,24,26)/b14-9+
InChIKeyUAUPDXNGECRDCQ-NTEUORMPSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.30
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

3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide (CID 66872579) is (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide is CC(C)Oc1ccc(NC(=O)/C=C/c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is UAUPDXNGECRDCQ-NTEUORMPSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-18(2)29-21-12-10-20(11-13-21)24-23(26)14-9-19-7-6-8-22(17-19)30(27,28)25-15-4-3-5-16-25/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,24,26)/b14-9+.
What are the key properties of (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 428.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 66872579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).