N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

C23H28N4O3S — CID 112800740

IUPACN-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O3S/c1-23(2,3)25-31(29,30)20-11-9-19(10-12-20)22(28)27-15-13-26(14-16-27)21(17-24)18-7-5-4-6-8-18/h4-12,21,25H,13-16H2,1-3H3
InChIKeyBCRLYXQNIUZSLA-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.79
Rot. Bonds5

About N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 112800740) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID112800740
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N4O3S/c1-23(2,3)25-31(29,30)20-11-9-19(10-12-20)22(28)27-15-13-26(14-16-27)21(17-24)18-7-5-4-6-8-18/h4-12,21,25H,13-16H2,1-3H3
InChIKeyBCRLYXQNIUZSLA-UHFFFAOYSA-N
XLogP2.79
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
N-(1-phenylethyl)-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059411
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
4-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-tert-butylbenzenesulfonamide
CID 126267766
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
CID 97054745
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 110349512
2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-2-phenylacetic acid
CID 119113387

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 112800740) is N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is BCRLYXQNIUZSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-23(2,3)25-31(29,30)20-11-9-19(10-12-20)22(28)27-15-13-26(14-16-27)21(17-24)18-7-5-4-6-8-18/h4-12,21,25H,13-16H2,1-3H3.
What are the key properties of N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[cyano(phenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 112800740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).