4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide

C20H26ClN3O2S — CID 91800815

IUPAC4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide
SMILESCN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H26ClN3O2S/c1-23(2)15-16-3-7-19(8-4-16)24-13-11-18(12-14-24)22-27(25,26)20-9-5-17(21)6-10-20/h3-10,18,22H,11-15H2,1-2H3
InChIKeyBLUUZKBHLUJLOS-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.35
Rot. Bonds6

About 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide

4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 91800815) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide
PubChem CID91800815
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide
SMILESCN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H26ClN3O2S/c1-23(2)15-16-3-7-19(8-4-16)24-13-11-18(12-14-24)22-27(25,26)20-9-5-17(21)6-10-20/h3-10,18,22H,11-15H2,1-2H3
InChIKeyBLUUZKBHLUJLOS-UHFFFAOYSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-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 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide (CID 91800815) is 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide is CN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is BLUUZKBHLUJLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-23(2)15-16-3-7-19(8-4-16)24-13-11-18(12-14-24)22-27(25,26)20-9-5-17(21)6-10-20/h3-10,18,22H,11-15H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide?
4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 407.97 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 91800815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).