3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

C22H26ClFN4O3S — CID 130340687

About 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130340687) has the molecular formula C22H26ClFN4O3S and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 130340687
• Molecular Formula: C22H26ClFN4O3S
• Molecular Weight: 480.99 g/mol
• Exact Mass: 480.14
• IUPAC Name: 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: COCc1ccc2c(n1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNCl
• InChI: InChI=1S/C22H26ClFN4O3S/c1-15-21(16-6-5-7-19(12-16)32(29,30)27(2)3)22-20(9-8-18(26-22)14-31-4)28(15)13-17(24)10-11-25-23/h5-10,12,25H,11,13-14H2,1-4H3/b17-10-
• InChIKey: MHHGVIPUSNNQPX-YVLHZVERSA-N
• XLogP: 4.01
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130340687) is 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is COCc1ccc2c(n1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNCl.

What is the InChIKey of 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is MHHGVIPUSNNQPX-YVLHZVERSA-N. The full InChI is InChI=1S/C22H26ClFN4O3S/c1-15-21(16-6-5-7-19(12-16)32(29,30)27(2)3)22-20(9-8-18(26-22)14-31-4)28(15)13-17(24)10-11-25-23/h5-10,12,25H,11,13-14H2,1-4H3/b17-10-.

What are the key properties of 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 480.99 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130340687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).