4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide

C25H35N3O3S — CID 42175781

IUPAC4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C25H35N3O3S/c1-20-7-5-8-23(19-20)27-14-16-28(17-15-27)32(30,31)18-6-13-26-24(29)21-9-11-22(12-10-21)25(2,3)4/h5,7-12,19H,6,13-18H2,1-4H3,(H,26,29)
InChIKeyPJTBBHUBTJFCFS-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.56
Rot. Bonds7

About 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide

4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide (PubChem CID 42175781) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
PubChem CID42175781
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C25H35N3O3S/c1-20-7-5-8-23(19-20)27-14-16-28(17-15-27)32(30,31)18-6-13-26-24(29)21-9-11-22(12-10-21)25(2,3)4/h5,7-12,19H,6,13-18H2,1-4H3,(H,26,29)
InChIKeyPJTBBHUBTJFCFS-UHFFFAOYSA-N
XLogP3.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]thiophene-2-carboxamide
CID 42175855
3-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349576
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-thiophen-2-ylacetamide
CID 42175849
4-fluoro-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175227
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-4-phenylbutanamide
CID 42175850
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-phenoxyacetamide
CID 42175822
2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175839
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
3-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175324
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-3,4-dimethylbenzamide
CID 42175355
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide (CID 42175781) is 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide is Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1.
What is the InChIKey of 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
The InChIKey is PJTBBHUBTJFCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-20-7-5-8-23(19-20)27-14-16-28(17-15-27)32(30,31)18-6-13-26-24(29)21-9-11-22(12-10-21)25(2,3)4/h5,7-12,19H,6,13-18H2,1-4H3,(H,26,29).
What are the key properties of 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide?
4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide has a molecular weight of 457.64 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide is sourced from PubChem (CID 42175781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).