N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C21H26ClN3O3S — CID 16803497

IUPACN-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-3-23-12-14-24(15-13-23)21(26)25(16-18-6-8-19(22)9-7-18)29(27,28)20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3
InChIKeyLYEVAMCUULCOPU-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.60
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 16803497) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID16803497
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-3-23-12-14-24(15-13-23)21(26)25(16-18-6-8-19(22)9-7-18)29(27,28)20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3
InChIKeyLYEVAMCUULCOPU-UHFFFAOYSA-N
XLogP3.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 16803497) is N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is CCN1CCN(C(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is LYEVAMCUULCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-3-23-12-14-24(15-13-23)21(26)25(16-18-6-8-19(22)9-7-18)29(27,28)20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 435.98 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-ethyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 16803497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).