N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide

C18H21F2N5O3S — CID 55437095

IUPACN,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H21F2N5O3S/c19-16-4-3-15(13-17(16)20)29(27,28)25-11-9-23(10-12-25)14-18(26)24(7-1-5-21)8-2-6-22/h3-4,13H,1-2,7-12,14H2
InChIKeyIAQFCXGEQAJPSZ-UHFFFAOYSA-N
MW425.46 g/mol
LogP0.93
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide

N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 55437095) has the molecular formula C18H21F2N5O3S and a molecular weight of 425.46 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID55437095
Molecular FormulaC18H21F2N5O3S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC NameN,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H21F2N5O3S/c19-16-4-3-15(13-17(16)20)29(27,28)25-11-9-23(10-12-25)14-18(26)24(7-1-5-21)8-2-6-22/h3-4,13H,1-2,7-12,14H2
InChIKeyIAQFCXGEQAJPSZ-UHFFFAOYSA-N
XLogP0.93
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylacetamide
CID 4828148
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166434939
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 78787610
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N,N-dipropylacetamide
CID 112796986
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 26574101
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 4828514

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide (CID 55437095) is N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide is N#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is IAQFCXGEQAJPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O3S/c19-16-4-3-15(13-17(16)20)29(27,28)25-11-9-23(10-12-25)14-18(26)24(7-1-5-21)8-2-6-22/h3-4,13H,1-2,7-12,14H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide?
N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 425.46 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 55437095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).