N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

C20H25ClN2O3S — CID 24817538

IUPACN-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-26-18-8-10-19(11-9-18)27(24,25)22-13-16-5-4-12-23(14-16)15-17-6-2-3-7-20(17)21/h2-3,6-11,16,22H,4-5,12-15H2,1H3
InChIKeyPMFDIEMSVICVHN-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.54
Rot. Bonds7

About N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide

N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 24817538) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID24817538
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-26-18-8-10-19(11-9-18)27(24,25)22-13-16-5-4-12-23(14-16)15-17-6-2-3-7-20(17)21/h2-3,6-11,16,22H,4-5,12-15H2,1H3
InChIKeyPMFDIEMSVICVHN-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide (CID 24817538) is N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is PMFDIEMSVICVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-26-18-8-10-19(11-9-18)27(24,25)22-13-16-5-4-12-23(14-16)15-17-6-2-3-7-20(17)21/h2-3,6-11,16,22H,4-5,12-15H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 408.95 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 24817538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).