N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide

C18H19ClFN3O3S — CID 9204198

IUPACN-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H19ClFN3O3S/c19-15-5-3-4-14(12-15)13-21-18(24)22-8-10-23(11-9-22)27(25,26)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)
InChIKeyWNEZBPJGFXUSSR-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.70
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide

N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 9204198) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID9204198
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H19ClFN3O3S/c19-15-5-3-4-14(12-15)13-21-18(24)22-8-10-23(11-9-22)27(25,26)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)
InChIKeyWNEZBPJGFXUSSR-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide (CID 9204198) is N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide is O=C(NCc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is WNEZBPJGFXUSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c19-15-5-3-4-14(12-15)13-21-18(24)22-8-10-23(11-9-22)27(25,26)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 9204198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).