N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide

C21H30N2O4S — CID 167520187

IUPACN-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide
SMILESC=Cc1cc(S(=O)(=O)NC(=O)C(C)C)ccc1N1CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C21H30N2O4S/c1-6-16-13-18(28(26,27)22-21(25)15(4)5)7-8-19(16)23-11-9-17(10-12-23)20(24)14(2)3/h6-8,13-15,17H,1,9-12H2,2-5H3,(H,22,25)
InChIKeyICUJSZFFNQLCMR-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.23
Rot. Bonds7

About N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide

N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide (PubChem CID 167520187) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide
PubChem CID167520187
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide
SMILESC=Cc1cc(S(=O)(=O)NC(=O)C(C)C)ccc1N1CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C21H30N2O4S/c1-6-16-13-18(28(26,27)22-21(25)15(4)5)7-8-19(16)23-11-9-17(10-12-23)20(24)14(2)3/h6-8,13-15,17H,1,9-12H2,2-5H3,(H,22,25)
InChIKeyICUJSZFFNQLCMR-UHFFFAOYSA-N
XLogP3.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide?
The IUPAC name of N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide (CID 167520187) is N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide.
What is the SMILES notation for N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide?
The canonical SMILES for N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide is C=Cc1cc(S(=O)(=O)NC(=O)C(C)C)ccc1N1CCC(C(=O)C(C)C)CC1.
What is the InChIKey of N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide?
The InChIKey is ICUJSZFFNQLCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-6-16-13-18(28(26,27)22-21(25)15(4)5)7-8-19(16)23-11-9-17(10-12-23)20(24)14(2)3/h6-8,13-15,17H,1,9-12H2,2-5H3,(H,22,25).
What are the key properties of N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide?
N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide has a molecular weight of 406.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethenyl-4-[4-(2-methylpropanoyl)piperidin-1-yl]phenyl]sulfonyl-2-methylpropanamide is sourced from PubChem (CID 167520187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).