4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide

C21H22FN5O3S — CID 60580721

IUPAC4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1-n1ccnc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H22FN5O3S/c22-18-6-2-4-8-20(18)31(29,30)27-13-11-25(12-14-27)21(28)24-15-17-5-1-3-7-19(17)26-10-9-23-16-26/h1-10,16H,11-15H2,(H,24,28)
InChIKeyYEHDCUHTAKNGDN-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.23
Rot. Bonds5

About 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide

4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 60580721) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
PubChem CID60580721
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1-n1ccnc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H22FN5O3S/c22-18-6-2-4-8-20(18)31(29,30)27-13-11-25(12-14-27)21(28)24-15-17-5-1-3-7-19(17)26-10-9-23-16-26/h1-10,16H,11-15H2,(H,24,28)
InChIKeyYEHDCUHTAKNGDN-UHFFFAOYSA-N
XLogP2.23
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-imidazol-1-ylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 60580723
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17490101
(3R)-1-N-[(2-imidazol-1-ylphenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94658479
N-[2-(4-fluorophenyl)ethyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27532247
N-[(2-imidazol-1-ylphenyl)methyl]-2,3-dihydroindole-1-carboxamide
CID 60576964
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55629608
4-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 134052883
(2R)-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 97186840
2-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 92672176
5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
CID 46763297
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55457370

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide (CID 60580721) is 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccccc1-n1ccnc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is YEHDCUHTAKNGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c22-18-6-2-4-8-20(18)31(29,30)27-13-11-25(12-14-27)21(28)24-15-17-5-1-3-7-19(17)26-10-9-23-16-26/h1-10,16H,11-15H2,(H,24,28).
What are the key properties of 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?
4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 60580721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).