4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide

C25H26ClFN2O4S2 — CID 46013065

IUPAC4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClFN2O4S2/c1-17(2)29(35(31,32)19-9-7-18(26)8-10-19)15-25(30)28-13-11-24-20(12-14-34-24)22(28)16-33-23-6-4-3-5-21(23)27/h3-10,12,14,17,22H,11,13,15-16H2,1-2H3
InChIKeyQHCJPDPNRKXBEN-UHFFFAOYSA-N
MW537.08 g/mol
LogP5.14
Rot. Bonds8

About 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide

4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 46013065) has the molecular formula C25H26ClFN2O4S2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID46013065
Molecular FormulaC25H26ClFN2O4S2
Molecular Weight537.08 g/mol
Exact Mass536.10
IUPAC Name4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClFN2O4S2/c1-17(2)29(35(31,32)19-9-7-18(26)8-10-19)15-25(30)28-13-11-24-20(12-14-34-24)22(28)16-33-23-6-4-3-5-21(23)27/h3-10,12,14,17,22H,11,13,15-16H2,1-2H3
InChIKeyQHCJPDPNRKXBEN-UHFFFAOYSA-N
XLogP5.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide (CID 46013065) is 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide is CC(C)N(CC(=O)N1CCc2sccc2C1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QHCJPDPNRKXBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4S2/c1-17(2)29(35(31,32)19-9-7-18(26)8-10-19)15-25(30)28-13-11-24-20(12-14-34-24)22(28)16-33-23-6-4-3-5-21(23)27/h3-10,12,14,17,22H,11,13,15-16H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 537.08 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 46013065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).