N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide

C27H22N2O6S2 — CID 22092491

About N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide

N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide (PubChem CID 22092491) has the molecular formula C27H22N2O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 22092491
• Molecular Formula: C27H22N2O6S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc(COc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)c1)c1cccnc1
• InChI: InChI=1S/C27H22N2O6S2/c30-27(20-8-6-14-28-16-20)29-21-9-4-7-19(15-21)17-35-23-12-5-13-24-26(23)25(18-36(24,31)32)37(33,34)22-10-2-1-3-11-22/h1-16,25H,17-18H2,(H,29,30)
• InChIKey: XHNIZTXHGHNKNS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 119.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide (CID 22092491) is N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(COc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)c1)c1cccnc1.

What is the InChIKey of N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide?

The InChIKey is XHNIZTXHGHNKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S2/c30-27(20-8-6-14-28-16-20)29-21-9-4-7-19(15-21)17-35-23-12-5-13-24-26(23)25(18-36(24,31)32)37(33,34)22-10-2-1-3-11-22/h1-16,25H,17-18H2,(H,29,30).

What are the key properties of N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide?

N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22092491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).