N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C21H24Cl2N4O4S — CID 16803487

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H24Cl2N4O4S/c1-15-3-6-17(7-4-15)32(30,31)27(21(29)26-11-9-25(2)10-12-26)14-20(28)24-16-5-8-18(22)19(23)13-16/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyGXTYLCPFQLXMBW-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.30
Rot. Bonds5

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

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 16803487) has the molecular formula C21H24Cl2N4O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID16803487
Molecular FormulaC21H24Cl2N4O4S
Molecular Weight499.42 g/mol
Exact Mass498.09
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H24Cl2N4O4S/c1-15-3-6-17(7-4-15)32(30,31)27(21(29)26-11-9-25(2)10-12-26)14-20(28)24-16-5-8-18(22)19(23)13-16/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyGXTYLCPFQLXMBW-UHFFFAOYSA-N
XLogP3.30
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 16830440
N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 16830438
N-(3,4-dichlorophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126341497
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 7388130
N-[2-(diethylamino)ethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 43995243
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995476
N-(3,4-dichlorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21371919
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51343969
3,4-dichloro-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 143249669
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
N-(4-methylphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-1-carboxamide
CID 43995378
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126009467

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 16803487) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is GXTYLCPFQLXMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4S/c1-15-3-6-17(7-4-15)32(30,31)27(21(29)26-11-9-25(2)10-12-26)14-20(28)24-16-5-8-18(22)19(23)13-16/h3-8,13H,9-12,14H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 16803487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).