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

C25H31N3O4S — CID 71449441

IUPACN-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)CC1
InChIInChI=1S/C25H31N3O4S/c1-4-24(29)27-22-12-15-28(16-13-22)33(31,32)23-9-7-21(8-10-23)25(30)26-14-11-20-6-5-18(2)19(3)17-20/h4-10,17,22H,1,11-16H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyNCNNHFQOVCOJNF-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.73
Rot. Bonds8

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

N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71449441) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71449441
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)CC1
InChIInChI=1S/C25H31N3O4S/c1-4-24(29)27-22-12-15-28(16-13-22)33(31,32)23-9-7-21(8-10-23)25(30)26-14-11-20-6-5-18(2)19(3)17-20/h4-10,17,22H,1,11-16H2,2-3H3,(H,26,30)(H,27,29)
InChIKeyNCNNHFQOVCOJNF-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71449441) is N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)CC1.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is NCNNHFQOVCOJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-24(29)27-22-12-15-28(16-13-22)33(31,32)23-9-7-21(8-10-23)25(30)26-14-11-20-6-5-18(2)19(3)17-20/h4-10,17,22H,1,11-16H2,2-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 469.61 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71449441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).