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

C21H25ClN4O4S — CID 16803486

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25ClN4O4S/c1-16-3-9-19(10-4-16)31(29,30)26(21(28)25-13-11-24(2)12-14-25)15-20(27)23-18-7-5-17(22)6-8-18/h3-10H,11-15H2,1-2H3,(H,23,27)
InChIKeyYCKRTYKYMJPYCX-UHFFFAOYSA-N
MW464.98 g/mol
LogP2.65
Rot. Bonds5

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

N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 16803486) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID16803486
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25ClN4O4S/c1-16-3-9-19(10-4-16)31(29,30)26(21(28)25-13-11-24(2)12-14-25)15-20(27)23-18-7-5-17(22)6-8-18/h3-10H,11-15H2,1-2H3,(H,23,27)
InChIKeyYCKRTYKYMJPYCX-UHFFFAOYSA-N
XLogP2.65
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 16803486) is N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is YCKRTYKYMJPYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-16-3-9-19(10-4-16)31(29,30)26(21(28)25-13-11-24(2)12-14-25)15-20(27)23-18-7-5-17(22)6-8-18/h3-10H,11-15H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 464.98 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 16803486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).