N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C22H27FN4O4S — CID 18580945

IUPACN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27FN4O4S/c1-17-3-9-20(10-4-17)32(30,31)27(22(29)26-13-11-25(2)12-14-26)16-21(28)24-15-18-5-7-19(23)8-6-18/h3-10H,11-16H2,1-2H3,(H,24,28)
InChIKeyNECWHFNXGDYHEP-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.81
Rot. Bonds6

About N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 18580945) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID18580945
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27FN4O4S/c1-17-3-9-20(10-4-17)32(30,31)27(22(29)26-13-11-25(2)12-14-26)16-21(28)24-15-18-5-7-19(23)8-6-18/h3-10H,11-16H2,1-2H3,(H,24,28)
InChIKeyNECWHFNXGDYHEP-UHFFFAOYSA-N
XLogP1.81
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 18580945) is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is NECWHFNXGDYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-17-3-9-20(10-4-17)32(30,31)27(22(29)26-13-11-25(2)12-14-26)16-21(28)24-15-18-5-7-19(23)8-6-18/h3-10H,11-16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 18580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).