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

C29H31FN4O4S — CID 46897429

IUPACN-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c23)c(C)c1
InChIInChI=1S/C29H31FN4O4S/c1-20-17-25(38-3)18-21(2)29(20)39(36,37)31-26-6-4-5-22-11-12-34(28(22)26)19-27(35)33-15-13-32(14-16-33)24-9-7-23(30)8-10-24/h4-12,17-18,31H,13-16,19H2,1-3H3
InChIKeyBTAKZGYNGGQYEQ-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.56
Rot. Bonds7

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

N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 46897429) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
PubChem CID46897429
Molecular FormulaC29H31FN4O4S
Molecular Weight550.66 g/mol
Exact Mass550.21
IUPAC NameN-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c23)c(C)c1
InChIInChI=1S/C29H31FN4O4S/c1-20-17-25(38-3)18-21(2)29(20)39(36,37)31-26-6-4-5-22-11-12-34(28(22)26)19-27(35)33-15-13-32(14-16-33)24-9-7-23(30)8-10-24/h4-12,17-18,31H,13-16,19H2,1-3H3
InChIKeyBTAKZGYNGGQYEQ-UHFFFAOYSA-N
XLogP4.56
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 46897429) is N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c23)c(C)c1.
What is the InChIKey of N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The InChIKey is BTAKZGYNGGQYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-20-17-25(38-3)18-21(2)29(20)39(36,37)31-26-6-4-5-22-11-12-34(28(22)26)19-27(35)33-15-13-32(14-16-33)24-9-7-23(30)8-10-24/h4-12,17-18,31H,13-16,19H2,1-3H3.
What are the key properties of N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 550.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 46897429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).