benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C23H27N3O5S — CID 52938410

IUPACbenzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CC(C)N(C(=O)OCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C23H27N3O5S/c1-4-22(27)24-20-10-12-21(13-11-20)32(29,30)25-14-17(2)26(18(3)15-25)23(28)31-16-19-8-6-5-7-9-19/h4-13,17-18H,1,14-16H2,2-3H3,(H,24,27)
InChIKeyMXXXFDQSSSINAD-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.23
Rot. Bonds6

About benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52938410) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52938410
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namebenzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CC(C)N(C(=O)OCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C23H27N3O5S/c1-4-22(27)24-20-10-12-21(13-11-20)32(29,30)25-14-17(2)26(18(3)15-25)23(28)31-16-19-8-6-5-7-9-19/h4-13,17-18H,1,14-16H2,2-3H3,(H,24,27)
InChIKeyMXXXFDQSSSINAD-UHFFFAOYSA-N
XLogP3.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029
N-[4-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 110657741
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938044
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
CID 67192747
N-[4-(4-aminopiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938413
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684

Frequently Asked Questions

What is the IUPAC name of benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52938410) is benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CC(C)N(C(=O)OCc3ccccc3)C(C)C2)cc1.
What is the InChIKey of benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is MXXXFDQSSSINAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-4-22(27)24-20-10-12-21(13-11-20)32(29,30)25-14-17(2)26(18(3)15-25)23(28)31-16-19-8-6-5-7-9-19/h4-13,17-18H,1,14-16H2,2-3H3,(H,24,27).
What are the key properties of benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52938410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).