tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate

C24H31N3O5S — CID 166637107

IUPACtert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31N3O5S/c1-24(2,3)32-23(29)26-15-16-27(33(30,31)20-13-9-6-10-14-20)21(18-26)22(28)25(4)17-19-11-7-5-8-12-19/h5-14,21H,15-18H2,1-4H3
InChIKeyYYWWKPGTTYHGOG-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 166637107) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
PubChem CID166637107
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nametert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31N3O5S/c1-24(2,3)32-23(29)26-15-16-27(33(30,31)20-13-9-6-10-14-20)21(18-26)22(28)25(4)17-19-11-7-5-8-12-19/h5-14,21H,15-18H2,1-4H3
InChIKeyYYWWKPGTTYHGOG-UHFFFAOYSA-N
XLogP2.96
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 91115558
1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112790162
1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
CID 10389610
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 162052589
tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
CID 25055032
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 146950696
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
CID 121383848
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
tert-butyl 4-[[benzyl(ethyl)sulfamoyl]-methylamino]piperidine-1-carboxylate
CID 100648914
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate (CID 166637107) is tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate is CN(Cc1ccccc1)C(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is YYWWKPGTTYHGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-24(2,3)32-23(29)26-15-16-27(33(30,31)20-13-9-6-10-14-20)21(18-26)22(28)25(4)17-19-11-7-5-8-12-19/h5-14,21H,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166637107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).