2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide

C18H27ClFN3O3S — CID 9349006

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C(C)C
InChIInChI=1S/C18H27ClFN3O3S/c1-13(2)23(14(3)4)18(24)12-21-7-9-22(10-8-21)27(25,26)15-5-6-17(20)16(19)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyWKQHVHGFAJENJE-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 9349006) has the molecular formula C18H27ClFN3O3S and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID9349006
Molecular FormulaC18H27ClFN3O3S
Molecular Weight419.95 g/mol
Exact Mass419.14
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C(C)C
InChIInChI=1S/C18H27ClFN3O3S/c1-13(2)23(14(3)4)18(24)12-21-7-9-22(10-8-21)27(25,26)15-5-6-17(20)16(19)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyWKQHVHGFAJENJE-UHFFFAOYSA-N
XLogP2.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747656
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 27182964
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9349024
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 78787610
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 8710856
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide (CID 9349006) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C(C)C.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is WKQHVHGFAJENJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN3O3S/c1-13(2)23(14(3)4)18(24)12-21-7-9-22(10-8-21)27(25,26)15-5-6-17(20)16(19)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 419.95 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 9349006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).