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

C26H26ClFN2O4S2 — CID 46013084

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

4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 46013084) has the molecular formula C26H26ClFN2O4S2 and a molecular weight of 549.09 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 46013084
• Molecular Formula: C26H26ClFN2O4S2
• Molecular Weight: 549.09 g/mol
• Exact Mass: 548.10
• IUPAC Name: 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: O=C(CN(CC1CC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2sccc2C1COc1ccccc1F
• InChI: InChI=1S/C26H26ClFN2O4S2/c27-19-7-9-20(10-8-19)36(32,33)29(15-18-5-6-18)16-26(31)30-13-11-25-21(12-14-35-25)23(30)17-34-24-4-2-1-3-22(24)28/h1-4,7-10,12,14,18,23H,5-6,11,13,15-17H2
• InChIKey: YPULZZMZWJCKGB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 46013084) is 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is O=C(CN(CC1CC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2sccc2C1COc1ccccc1F.

What is the InChIKey of 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is YPULZZMZWJCKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4S2/c27-19-7-9-20(10-8-19)36(32,33)29(15-18-5-6-18)16-26(31)30-13-11-25-21(12-14-35-25)23(30)17-34-24-4-2-1-3-22(24)28/h1-4,7-10,12,14,18,23H,5-6,11,13,15-17H2.

What are the key properties of 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 549.09 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(cyclopropylmethyl)-N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 46013084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).