benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate

C20H23N3O5S — CID 108568481

IUPACbenzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-29(26,27)21-18-9-7-17(8-10-18)19(24)22-11-13-23(14-12-22)20(25)28-15-16-5-3-2-4-6-16/h2-10,21H,11-15H2,1H3
InChIKeyJYBPSFRVXXXKQL-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.15
Rot. Bonds5

About benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate

benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate (PubChem CID 108568481) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
PubChem CID108568481
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namebenzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-29(26,27)21-18-9-7-17(8-10-18)19(24)22-11-13-23(14-12-22)20(25)28-15-16-5-3-2-4-6-16/h2-10,21H,11-15H2,1H3
InChIKeyJYBPSFRVXXXKQL-UHFFFAOYSA-N
XLogP2.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568479
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
N-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535322
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
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
benzyl 4-[4-(methanesulfonamido)phenyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
CID 59674453
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 32641762

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate (CID 108568481) is benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate is CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
The InChIKey is JYBPSFRVXXXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-29(26,27)21-18-9-7-17(8-10-18)19(24)22-11-13-23(14-12-22)20(25)28-15-16-5-3-2-4-6-16/h2-10,21H,11-15H2,1H3.
What are the key properties of benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate?
benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108568481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).