N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C22H27ClN4O4S — CID 16803488

IUPACN-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-16-4-8-19(9-5-16)32(30,31)27(22(29)26-12-10-25(3)11-13-26)15-21(28)24-18-7-6-17(2)20(23)14-18/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyMAGYKVZVSPLLJO-UHFFFAOYSA-N
MW479.00 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 16803488) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID16803488
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC NameN-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-16-4-8-19(9-5-16)32(30,31)27(22(29)26-12-10-25(3)11-13-26)15-21(28)24-18-7-6-17(2)20(23)14-18/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyMAGYKVZVSPLLJO-UHFFFAOYSA-N
XLogP2.95
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 16803488) is N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is MAGYKVZVSPLLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-16-4-8-19(9-5-16)32(30,31)27(22(29)26-12-10-25(3)11-13-26)15-21(28)24-18-7-6-17(2)20(23)14-18/h4-9,14H,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 479.00 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 16803488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).