N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C22H24ClN5O3S — CID 140570522

IUPACN-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(C#N)(NS(=O)(=O)c2ccccc2)C(Cl)Cn2cccc2C#N)CC1
InChIInChI=1S/C22H24ClN5O3S/c1-17-9-12-27(13-10-17)21(29)22(16-25,20(23)15-28-11-5-6-18(28)14-24)26-32(30,31)19-7-3-2-4-8-19/h2-8,11,17,20,26H,9-10,12-13,15H2,1H3
InChIKeyKXSRDLVHQSVKCN-UHFFFAOYSA-N
MW473.99 g/mol
LogP2.47
Rot. Bonds7

About N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 140570522) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID140570522
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC NameN-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCN(C(=O)C(C#N)(NS(=O)(=O)c2ccccc2)C(Cl)Cn2cccc2C#N)CC1
InChIInChI=1S/C22H24ClN5O3S/c1-17-9-12-27(13-10-17)21(29)22(16-25,20(23)15-28-11-5-6-18(28)14-24)26-32(30,31)19-7-3-2-4-8-19/h2-8,11,17,20,26H,9-10,12-13,15H2,1H3
InChIKeyKXSRDLVHQSVKCN-UHFFFAOYSA-N
XLogP2.47
TPSA118.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 140570522) is N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)C(C#N)(NS(=O)(=O)c2ccccc2)C(Cl)Cn2cccc2C#N)CC1.
What is the InChIKey of N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is KXSRDLVHQSVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-17-9-12-27(13-10-17)21(29)22(16-25,20(23)15-28-11-5-6-18(28)14-24)26-32(30,31)19-7-3-2-4-8-19/h2-8,11,17,20,26H,9-10,12-13,15H2,1H3.
What are the key properties of N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 473.99 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 140570522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).