N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C23H25F2N3O4S — CID 89238513

IUPACN-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc2)C(C)C1
InChIInChI=1S/C23H25F2N3O4S/c1-3-22(29)27-18-10-11-28(15(2)12-18)33(31,32)19-7-5-17(6-8-19)23(30)26-14-16-4-9-20(24)21(25)13-16/h3-9,13,15,18H,1,10-12,14H2,2H3,(H,26,30)(H,27,29)
InChIKeyUDUWNUCQVWSNNY-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.74
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89238513) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89238513
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc2)C(C)C1
InChIInChI=1S/C23H25F2N3O4S/c1-3-22(29)27-18-10-11-28(15(2)12-18)33(31,32)19-7-5-17(6-8-19)23(30)26-14-16-4-9-20(24)21(25)13-16/h3-9,13,15,18H,1,10-12,14H2,2H3,(H,26,30)(H,27,29)
InChIKeyUDUWNUCQVWSNNY-UHFFFAOYSA-N
XLogP2.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.74
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

benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238995
N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237888
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89237316
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
CID 89237593
3-cyclohexyl-N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 89237118
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 89236591
N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89236636
N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237376

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89238513) is N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc2)C(C)C1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is UDUWNUCQVWSNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-3-22(29)27-18-10-11-28(15(2)12-18)33(31,32)19-7-5-17(6-8-19)23(30)26-14-16-4-9-20(24)21(25)13-16/h3-9,13,15,18H,1,10-12,14H2,2H3,(H,26,30)(H,27,29).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 477.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89238513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).