N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H29N3O3S — CID 4544860

IUPACN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18(2)20-7-4-19(5-8-20)6-13-23(27)24-21-9-11-22(12-10-21)25-14-16-26(17-15-25)30(3,28)29/h4-13,18H,14-17H2,1-3H3,(H,24,27)
InChIKeyCUEWJDBDWGPDSJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.54
Rot. Bonds6

About N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 4544860) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID4544860
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18(2)20-7-4-19(5-8-20)6-13-23(27)24-21-9-11-22(12-10-21)25-14-16-26(17-15-25)30(3,28)29/h4-13,18H,14-17H2,1-3H3,(H,24,27)
InChIKeyCUEWJDBDWGPDSJ-UHFFFAOYSA-N
XLogP3.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
(E)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 51985354
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17116375
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1290295

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 4544860) is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=CC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is CUEWJDBDWGPDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18(2)20-7-4-19(5-8-20)6-13-23(27)24-21-9-11-22(12-10-21)25-14-16-26(17-15-25)30(3,28)29/h4-13,18H,14-17H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 427.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4544860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).