N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide

C20H33N3O4S — CID 42175622

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O4S/c1-20(2,3)16-19(24)21-10-5-15-28(25,26)23-13-11-22(12-14-23)17-6-8-18(27-4)9-7-17/h6-9H,5,10-16H2,1-4H3,(H,21,24)
InChIKeyOXPDIQXDRGVPBS-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.09
Rot. Bonds8

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide (PubChem CID 42175622) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide
PubChem CID42175622
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O4S/c1-20(2,3)16-19(24)21-10-5-15-28(25,26)23-13-11-22(12-14-23)17-6-8-18(27-4)9-7-17/h6-9H,5,10-16H2,1-4H3,(H,21,24)
InChIKeyOXPDIQXDRGVPBS-UHFFFAOYSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenoxy)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175689
2-(4-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 22578878
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
CID 42175730
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
5-chloro-2-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175671
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-3,3-diphenylpropanamide
CID 41349450
N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42175183
2-naphthalen-2-yloxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175258
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 18571712
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-2-naphthalen-2-yloxyacetamide
CID 42175402
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 44961219

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide (CID 42175622) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide is COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide?
The InChIKey is OXPDIQXDRGVPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-20(2,3)16-19(24)21-10-5-15-28(25,26)23-13-11-22(12-14-23)17-6-8-18(27-4)9-7-17/h6-9H,5,10-16H2,1-4H3,(H,21,24).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide has a molecular weight of 411.57 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42175622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).