prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate

C16H21N3O5S — CID 108568479

IUPACprop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H21N3O5S/c1-3-12-24-16(21)19-10-8-18(9-11-19)15(20)13-4-6-14(7-5-13)17-25(2,22)23/h3-7,17H,1,8-12H2,2H3
InChIKeyKRYHOXWKWCWLFH-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.14
Rot. Bonds5

About prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate

prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate (PubChem CID 108568479) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
PubChem CID108568479
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameprop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H21N3O5S/c1-3-12-24-16(21)19-10-8-18(9-11-19)15(20)13-4-6-14(7-5-13)17-25(2,22)23/h3-7,17H,1,8-12H2,2H3
InChIKeyKRYHOXWKWCWLFH-UHFFFAOYSA-N
XLogP1.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568481
N-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535322
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 32641762
N-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methanesulfonamide
CID 7029961
N-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 60956881
4-[4-(methanesulfonamido)benzoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 108568463
N-[4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
CID 108544713
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 17200401
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2972888
[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108533205

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate (CID 108568479) is prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1.
What is the InChIKey of prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
The InChIKey is KRYHOXWKWCWLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-12-24-16(21)19-10-8-18(9-11-19)15(20)13-4-6-14(7-5-13)17-25(2,22)23/h3-7,17H,1,8-12H2,2H3.
What are the key properties of prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108568479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).