3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide

C23H29N3O3S — CID 86892603

IUPAC3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(C)(C)C2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-13-24-22(27)20-11-8-12-21(16-20)30(28,29)26-15-14-25(23(2,3)18-26)17-19-9-6-5-7-10-19/h4-12,16H,1,13-15,17-18H2,2-3H3,(H,24,27)
InChIKeyCQOTVQXPZSMCKG-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.89
Rot. Bonds7

About 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide

3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide (PubChem CID 86892603) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
PubChem CID86892603
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(C)(C)C2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-13-24-22(27)20-11-8-12-21(16-20)30(28,29)26-15-14-25(23(2,3)18-26)17-19-9-6-5-7-10-19/h4-12,16H,1,13-15,17-18H2,2-3H3,(H,24,27)
InChIKeyCQOTVQXPZSMCKG-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109062420
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 51121166
3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
CID 55871159
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
N-prop-2-enyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 55915923
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N-prop-2-enyl-3-[(3R)-3-propoxypiperidin-1-yl]sulfonylbenzamide
CID 95163333
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N-prop-2-enylbenzamide;hydrochloride
CID 120766363
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide (CID 86892603) is 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(C)(C)C2)c1.
What is the InChIKey of 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The InChIKey is CQOTVQXPZSMCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-13-24-22(27)20-11-8-12-21(16-20)30(28,29)26-15-14-25(23(2,3)18-26)17-19-9-6-5-7-10-19/h4-12,16H,1,13-15,17-18H2,2-3H3,(H,24,27).
What are the key properties of 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-3,3-dimethylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 86892603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).