N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide

C18H22F2N4O3S — CID 8771474

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)C1CC1
InChIInChI=1S/C18H22F2N4O3S/c1-18(12-21,13-2-3-13)22-17(25)11-23-6-8-24(9-7-23)28(26,27)16-5-4-14(19)10-15(16)20/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyHPSTYGKGAZGFTM-SFHVURJKSA-N
MW412.46 g/mol
LogP1.08
Rot. Bonds6

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 8771474) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID8771474
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)C1CC1
InChIInChI=1S/C18H22F2N4O3S/c1-18(12-21,13-2-3-13)22-17(25)11-23-6-8-24(9-7-23)28(26,27)16-5-4-14(19)10-15(16)20/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyHPSTYGKGAZGFTM-SFHVURJKSA-N
XLogP1.08
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7998536
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78790054
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436370
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 97061567
N-[(1R)-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8771590
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8771417
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8771395
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
2-[[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-ethylacetamide
CID 8771582
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 8771312

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide (CID 8771474) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide is C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)C1CC1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is HPSTYGKGAZGFTM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-18(12-21,13-2-3-13)22-17(25)11-23-6-8-24(9-7-23)28(26,27)16-5-4-14(19)10-15(16)20/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 412.46 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 8771474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).