N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C23H29N3O5S — CID 4965003

IUPACN-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(C)cc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-17-4-7-19(8-5-17)32(29,30)26-14-12-25(13-15-26)23(28)11-10-22(27)24-20-16-18(2)6-9-21(20)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,27)
InChIKeyBJTLWJDLPAILNG-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.56
Rot. Bonds7

About N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 4965003) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID4965003
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(C)cc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-17-4-7-19(8-5-17)32(29,30)26-14-12-25(13-15-26)23(28)11-10-22(27)24-20-16-18(2)6-9-21(20)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,27)
InChIKeyBJTLWJDLPAILNG-UHFFFAOYSA-N
XLogP2.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
N-(2-methoxy-5-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1084118
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 100706699
ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
CID 9081700
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108807471
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 108807479

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 4965003) is N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is COc1ccc(C)cc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is BJTLWJDLPAILNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-4-7-19(8-5-17)32(29,30)26-14-12-25(13-15-26)23(28)11-10-22(27)24-20-16-18(2)6-9-21(20)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,27).
What are the key properties of N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 459.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 4965003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).