4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide

C25H33N3O5S — CID 30236607

IUPAC4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide
SMILESCCCOc1ccccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C25H33N3O5S/c1-4-17-33-22-8-6-5-7-21(22)26-24(29)11-12-25(30)27-13-15-28(16-14-27)34(31,32)23-18-19(2)9-10-20(23)3/h5-10,18H,4,11-17H2,1-3H3,(H,26,29)
InChIKeyNVOLSNNOSUHOTQ-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.34
Rot. Bonds9

About 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide (PubChem CID 30236607) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide
PubChem CID30236607
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide
SMILESCCCOc1ccccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C25H33N3O5S/c1-4-17-33-22-8-6-5-7-21(22)26-24(29)11-12-25(30)27-13-15-28(16-14-27)34(31,32)23-18-19(2)9-10-20(23)3/h5-10,18H,4,11-17H2,1-3H3,(H,26,29)
InChIKeyNVOLSNNOSUHOTQ-UHFFFAOYSA-N
XLogP3.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide
CID 55904628
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylcyclobutyl)butanamide
CID 56684918
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-ethoxyphenyl)propanamide
CID 78768790
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 42966871

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide (CID 30236607) is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide is CCCOc1ccccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide?
The InChIKey is NVOLSNNOSUHOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-4-17-33-22-8-6-5-7-21(22)26-24(29)11-12-25(30)27-13-15-28(16-14-27)34(31,32)23-18-19(2)9-10-20(23)3/h5-10,18H,4,11-17H2,1-3H3,(H,26,29).
What are the key properties of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide?
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide has a molecular weight of 487.62 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(2-propoxyphenyl)butanamide is sourced from PubChem (CID 30236607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).