N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C25H31N3O4S — CID 43007325

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)/C=C/c3ccccc3)cc2)C1
InChIInChI=1S/C25H31N3O4S/c1-19-16-20(2)18-28(17-19)33(31,32)23-11-9-22(10-12-23)27-25(30)14-15-26-24(29)13-8-21-6-4-3-5-7-21/h3-13,19-20H,14-18H2,1-2H3,(H,26,29)(H,27,30)/b13-8+
InChIKeyCYVIVMAEORBOFR-MDWZMJQESA-N
MW469.61 g/mol
LogP3.51
Rot. Bonds8

About N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 43007325) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID43007325
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)/C=C/c3ccccc3)cc2)C1
InChIInChI=1S/C25H31N3O4S/c1-19-16-20(2)18-28(17-19)33(31,32)23-11-9-22(10-12-23)27-25(30)14-15-26-24(29)13-8-21-6-4-3-5-7-21/h3-13,19-20H,14-18H2,1-2H3,(H,26,29)(H,27,30)/b13-8+
InChIKeyCYVIVMAEORBOFR-MDWZMJQESA-N
XLogP3.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 9441769
N-(3,4-dimethylphenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9416088
(E)-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(furan-2-yl)prop-2-enamide
CID 7921854
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
CID 26918163
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(2-methoxyphenyl)acetamide
CID 7987505
(E)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 42907834
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-(1H-indol-3-yl)propanamide
CID 4840684
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 51929775

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 43007325) is N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)/C=C/c3ccccc3)cc2)C1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is CYVIVMAEORBOFR-MDWZMJQESA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19-16-20(2)18-28(17-19)33(31,32)23-11-9-22(10-12-23)27-25(30)14-15-26-24(29)13-8-21-6-4-3-5-7-21/h3-13,19-20H,14-18H2,1-2H3,(H,26,29)(H,27,30)/b13-8+.
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 469.61 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 43007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).