4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide

C30H37N3O3S — CID 126267766

IUPAC4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H37N3O3S/c1-30(2,3)31-37(35,36)27-17-14-24(15-18-27)16-19-28(34)32-20-22-33(23-21-32)29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,17-18,29,31H,16,19-23H2,1-3H3
InChIKeyDYMDOBPHNNYKQX-UHFFFAOYSA-N
MW519.71 g/mol
LogP4.63
Rot. Bonds8

About 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide

4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide (PubChem CID 126267766) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide
PubChem CID126267766
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H37N3O3S/c1-30(2,3)31-37(35,36)27-17-14-24(15-18-27)16-19-28(34)32-20-22-33(23-21-32)29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,17-18,29,31H,16,19-23H2,1-3H3
InChIKeyDYMDOBPHNNYKQX-UHFFFAOYSA-N
XLogP4.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 112800740
2-[4-(3-phenylpropanoyl)piperazin-1-yl]propanoic acid
CID 62317075
4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119417766
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
N-benzhydryl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18104745
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide (CID 126267766) is 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is DYMDOBPHNNYKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-30(2,3)31-37(35,36)27-17-14-24(15-18-27)16-19-28(34)32-20-22-33(23-21-32)29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,17-18,29,31H,16,19-23H2,1-3H3.
What are the key properties of 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide?
4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 519.71 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 126267766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).