N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide

C23H31FN4O3S — CID 17490101

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESCCN(CC)Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H31FN4O3S/c1-3-26(4-2)18-20-11-9-19(10-12-20)17-25-23(29)27-13-15-28(16-14-27)32(30,31)22-8-6-5-7-21(22)24/h5-12H,3-4,13-18H2,1-2H3,(H,25,29)
InChIKeyDFQWUCAGSSPZLZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.88
Rot. Bonds8

About N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide

N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 17490101) has the molecular formula C23H31FN4O3S and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID17490101
Molecular FormulaC23H31FN4O3S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESCCN(CC)Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H31FN4O3S/c1-3-26(4-2)18-20-11-9-19(10-12-20)17-25-23(29)27-13-15-28(16-14-27)32(30,31)22-8-6-5-7-21(22)24/h5-12H,3-4,13-18H2,1-2H3,(H,25,29)
InChIKeyDFQWUCAGSSPZLZ-UHFFFAOYSA-N
XLogP2.88
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55629608
N-[2-(4-fluorophenyl)ethyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27532247
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 52543296
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 17495098
4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
CID 60580721
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
4-(4-chlorophenyl)sulfonyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55795812
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27332723
4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55457370

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide (CID 17490101) is N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide is CCN(CC)Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is DFQWUCAGSSPZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3S/c1-3-26(4-2)18-20-11-9-19(10-12-20)17-25-23(29)27-13-15-28(16-14-27)32(30,31)22-8-6-5-7-21(22)24/h5-12H,3-4,13-18H2,1-2H3,(H,25,29).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 17490101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).