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

C25H31N3O4S — CID 89238384

IUPACN-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)C1
InChIInChI=1S/C25H31N3O4S/c1-4-24(29)27-22-6-5-15-28(17-22)33(31,32)23-11-9-21(10-12-23)25(30)26-14-13-20-8-7-18(2)19(3)16-20/h4,7-12,16,22H,1,5-6,13-15,17H2,2-3H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyWICHYPMNIZINJQ-QFIPXVFZSA-N
MW469.61 g/mol
LogP2.73
Rot. Bonds8

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

N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89238384) 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-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89238384
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)C1
InChIInChI=1S/C25H31N3O4S/c1-4-24(29)27-22-6-5-15-28(17-22)33(31,32)23-11-9-21(10-12-23)25(30)26-14-13-20-8-7-18(2)19(3)16-20/h4,7-12,16,22H,1,5-6,13-15,17H2,2-3H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyWICHYPMNIZINJQ-QFIPXVFZSA-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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Related Compounds

N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
CID 89236290
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(3,4-dimethylphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237855
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238738
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89238384) is N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)C1.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is WICHYPMNIZINJQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-24(29)27-22-6-5-15-28(17-22)33(31,32)23-11-9-21(10-12-23)25(30)26-14-13-20-8-7-18(2)19(3)16-20/h4,7-12,16,22H,1,5-6,13-15,17H2,2-3H3,(H,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(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-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89238384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).