6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one

C31H28ClN5O6S2 — CID 69404188

IUPAC6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one
SMILESCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C31H28ClN5O6S2/c1-21-18-35(20-30(39)36(21)19-22-8-10-23(11-9-22)27-13-15-29(38)34(2)33-27)45(42,43)31-17-24-16-25(32)12-14-28(24)37(31)44(40,41)26-6-4-3-5-7-26/h3-17,21H,18-20H2,1-2H3
InChIKeyVMACBGPLEXGKQI-UHFFFAOYSA-N
MW666.18 g/mol
LogP3.71
Rot. Bonds7

About 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one

6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one (PubChem CID 69404188) has the molecular formula C31H28ClN5O6S2 and a molecular weight of 666.18 g/mol. Its IUPAC name is 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one
PubChem CID69404188
Molecular FormulaC31H28ClN5O6S2
Molecular Weight666.18 g/mol
Exact Mass665.12
IUPAC Name6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one
SMILESCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C31H28ClN5O6S2/c1-21-18-35(20-30(39)36(21)19-22-8-10-23(11-9-22)27-13-15-29(38)34(2)33-27)45(42,43)31-17-24-16-25(32)12-14-28(24)37(31)44(40,41)26-6-4-3-5-7-26/h3-17,21H,18-20H2,1-2H3
InChIKeyVMACBGPLEXGKQI-UHFFFAOYSA-N
XLogP3.71
TPSA131.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one with MolForge

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Related Compounds

7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 69076179
tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate
CID 22710203
2-methyl-6-(4-phenylphenyl)pyridazin-3-one
CID 57150273
6-(3-chlorophenyl)-2-methylpyridazin-3-one
CID 102592574
1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride
CID 88924862
7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 69080764
methyl 2-[[1-(benzenesulfonyl)-5-chloroindol-2-yl]methoxy]acetate
CID 68676184
1-(benzenesulfonyl)-5-chloro-2-thiophen-2-ylindole
CID 174370834
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
[1-(1-methyl-3-phenylpyrazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676288
2-methyl-6-(4-methylphenyl)pyridazin-3-one
CID 7027991
1-benzyl-4-tert-butyl-6-methylpiperazin-2-one
CID 70933116

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one (CID 69404188) is 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one is CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccc(-c2ccc(=O)n(C)n2)cc1.
What is the InChIKey of 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one?
The InChIKey is VMACBGPLEXGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O6S2/c1-21-18-35(20-30(39)36(21)19-22-8-10-23(11-9-22)27-13-15-29(38)34(2)33-27)45(42,43)31-17-24-16-25(32)12-14-28(24)37(31)44(40,41)26-6-4-3-5-7-26/h3-17,21H,18-20H2,1-2H3.
What are the key properties of 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one?
6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one has a molecular weight of 666.18 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-methyl-6-oxopiperazin-1-yl]methyl]phenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 69404188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).