11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

C48H56N12O6S2 — CID 143786588

IUPAC11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC3=Nc4n[nH]c(=O)c5cccc(c45)N3)CC2)cc1.CC(C)c1ccc(S(=O)(=O)N2CCCN(CC3=Nc4n[nH]c(=O)c5cccc(c45)N3)CC2)cc1
InChIInChI=1S/2C24H28N6O3S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-13-11-29(12-14-30)15-20-25-19-6-4-5-18-21(19)22(26-20)27-28-23(18)31;1-16(2)17-7-9-18(10-8-17)34(32,33)30-12-4-11-29(13-14-30)15-21-25-20-6-3-5-19-22(20)23(26-21)27-28-24(19)31/h4-10H,11-15H2,1-3H3,(H,28,31)(H,25,26,27);3,5-10,16H,4,11-15H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeySICZOEKSTYPVTB-UHFFFAOYSA-N
MW961.19 g/mol
LogP5.58
Rot. Bonds9

About 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (PubChem CID 143786588) has the molecular formula C48H56N12O6S2 and a molecular weight of 961.19 g/mol. Its IUPAC name is 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one.

Molecular Properties

Compound Name11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
PubChem CID143786588
Molecular FormulaC48H56N12O6S2
Molecular Weight961.19 g/mol
Exact Mass960.39
IUPAC Name11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC3=Nc4n[nH]c(=O)c5cccc(c45)N3)CC2)cc1.CC(C)c1ccc(S(=O)(=O)N2CCCN(CC3=Nc4n[nH]c(=O)c5cccc(c45)N3)CC2)cc1
InChIInChI=1S/2C24H28N6O3S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-13-11-29(12-14-30)15-20-25-19-6-4-5-18-21(19)22(26-20)27-28-23(18)31;1-16(2)17-7-9-18(10-8-17)34(32,33)30-12-4-11-29(13-14-30)15-21-25-20-6-3-5-19-22(20)23(26-21)27-28-24(19)31/h4-10H,11-15H2,1-3H3,(H,28,31)(H,25,26,27);3,5-10,16H,4,11-15H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeySICZOEKSTYPVTB-UHFFFAOYSA-N
XLogP5.58
TPSA221.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.19
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one with MolForge

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Related Compounds

2-methyl-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-amine;hydrochloride
CID 120847370
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
CID 112770759
3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
CID 159176834
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
CID 135777236
11-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
CID 68673641
1-(4-propan-2-ylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208399
3-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 30142306
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
tert-butyl 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetate
CID 8819198

Frequently Asked Questions

What is the IUPAC name of 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The IUPAC name of 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (CID 143786588) is 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one.
What is the SMILES notation for 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The canonical SMILES for 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC3=Nc4n[nH]c(=O)c5cccc(c45)N3)CC2)cc1.CC(C)c1ccc(S(=O)(=O)N2CCCN(CC3=Nc4n[nH]c(=O)c5cccc(c45)N3)CC2)cc1.
What is the InChIKey of 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The InChIKey is SICZOEKSTYPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28N6O3S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-13-11-29(12-14-30)15-20-25-19-6-4-5-18-21(19)22(26-20)27-28-23(18)31;1-16(2)17-7-9-18(10-8-17)34(32,33)30-12-4-11-29(13-14-30)15-21-25-20-6-3-5-19-22(20)23(26-21)27-28-24(19)31/h4-10H,11-15H2,1-3H3,(H,28,31)(H,25,26,27);3,5-10,16H,4,11-15H2,1-2H3,(H,28,31)(H,25,26,27).
What are the key properties of 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one has a molecular weight of 961.19 g/mol, XLogP of 5.58, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one is sourced from PubChem (CID 143786588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).