N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide

C19H18N4O4S — CID 109064413

IUPACN-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
SMILESN#Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C19H18N4O4S/c20-13-16-4-1-2-7-18(16)21-28(26,27)17-6-3-5-15(12-17)19(25)23-10-8-22(14-24)9-11-23/h1-7,12,14,21H,8-11H2
InChIKeySODPACUDHRFOMJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.27
Rot. Bonds5

About N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide

N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 109064413) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID109064413
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
SMILESN#Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C19H18N4O4S/c20-13-16-4-1-2-7-18(16)21-28(26,27)17-6-3-5-15(12-17)19(25)23-10-8-22(14-24)9-11-23/h1-7,12,14,21H,8-11H2
InChIKeySODPACUDHRFOMJ-UHFFFAOYSA-N
XLogP1.27
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanophenyl)-4-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109060459
3-(4-formylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109064404
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352
N-[2-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 92683589
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55721061
3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 109063902
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide (CID 109064413) is N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide is N#Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is SODPACUDHRFOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c20-13-16-4-1-2-7-18(16)21-28(26,27)17-6-3-5-15(12-17)19(25)23-10-8-22(14-24)9-11-23/h1-7,12,14,21H,8-11H2.
What are the key properties of N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide?
N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 109064413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).