N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide

C35H42FN5O4S — CID 46897052

About N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide

N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 46897052) has the molecular formula C35H42FN5O4S and a molecular weight of 647.82 g/mol. Its IUPAC name is N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
• PubChem CID: 46897052
• Molecular Formula: C35H42FN5O4S
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.29
• IUPAC Name: N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c23)c(C)c1
• InChI: InChI=1S/C35H42FN5O4S/c1-25-21-30(45-4)22-26(2)34(25)46(43,44)37-31-10-5-7-27-11-14-40(33(27)31)24-32(42)39-15-12-35(13-16-39,28-8-6-9-29(36)23-28)41-19-17-38(3)18-20-41/h5-11,14,21-23,37H,12-13,15-20,24H2,1-4H3
• InChIKey: GMRLZOWURMRTAA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

The IUPAC name of N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 46897052) is N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

What is the SMILES notation for N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

The canonical SMILES for N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCC(c5cccc(F)c5)(N5CCN(C)CC5)CC4)c23)c(C)c1.

What is the InChIKey of N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

The InChIKey is GMRLZOWURMRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O4S/c1-25-21-30(45-4)22-26(2)34(25)46(43,44)37-31-10-5-7-27-11-14-40(33(27)31)24-32(42)39-15-12-35(13-16-39,28-8-6-9-29(36)23-28)41-19-17-38(3)18-20-41/h5-11,14,21-23,37H,12-13,15-20,24H2,1-4H3.

What are the key properties of N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 647.82 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 46897052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).