benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid

C27H31ClN2O6S — CID 169434389

IUPACbenzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILESO=S(=O)(O)c1ccccc1.[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])N1CCC(O[C@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m1./s1/i3D2,5D2,13D2;
InChIKeyUDGHXQPQKQPSBB-ACGASLLLSA-N
MW553.11 g/mol
LogP5.10
Rot. Bonds9

About benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid

benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid (PubChem CID 169434389) has the molecular formula C27H31ClN2O6S and a molecular weight of 553.11 g/mol. Its IUPAC name is benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
PubChem CID169434389
Molecular FormulaC27H31ClN2O6S
Molecular Weight553.11 g/mol
Exact Mass552.20
IUPAC Namebenzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILESO=S(=O)(O)c1ccccc1.[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])N1CCC(O[C@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m1./s1/i3D2,5D2,13D2;
InChIKeyUDGHXQPQKQPSBB-ACGASLLLSA-N
XLogP5.10
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid 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 benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The IUPAC name of benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid (CID 169434389) is benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid.
What is the SMILES notation for benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The canonical SMILES for benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid is O=S(=O)(O)c1ccccc1.[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])N1CCC(O[C@H](c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The InChIKey is UDGHXQPQKQPSBB-ACGASLLLSA-N. The full InChI is InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m1./s1/i3D2,5D2,13D2;.
What are the key properties of benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid has a molecular weight of 553.11 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid is sourced from PubChem (CID 169434389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).