benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H27F2N3O5S — CID 41275132

IUPACbenzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C23H27F2N3O5S/c1-16(2)21(26-23(30)33-15-17-6-4-3-5-7-17)22(29)27-10-12-28(13-11-27)34(31,32)20-14-18(24)8-9-19(20)25/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyYCCVHZPVLLWXOT-NRFANRHFSA-N
MW495.55 g/mol
LogP2.75
Rot. Bonds7

About benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 41275132) has the molecular formula C23H27F2N3O5S and a molecular weight of 495.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID41275132
Molecular FormulaC23H27F2N3O5S
Molecular Weight495.55 g/mol
Exact Mass495.16
IUPAC Namebenzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C23H27F2N3O5S/c1-16(2)21(26-23(30)33-15-17-6-4-3-5-7-17)22(29)27-10-12-28(13-11-27)34(31,32)20-14-18(24)8-9-19(20)25/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyYCCVHZPVLLWXOT-NRFANRHFSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 41356873
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 55874885
benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate
CID 55935031
benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 122427898
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]butan-2-yl]carbamate
CID 55939341
4-(2,5-difluorophenyl)sulfonyl-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]piperazine-1-carboxamide
CID 55910253
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 41275132) is benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YCCVHZPVLLWXOT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27F2N3O5S/c1-16(2)21(26-23(30)33-15-17-6-4-3-5-7-17)22(29)27-10-12-28(13-11-27)34(31,32)20-14-18(24)8-9-19(20)25/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,26,30)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 41275132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).