10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H21N5O5S2 — CID 4843056

IUPAC10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H21N5O5S2/c26-19-18-13-4-3-6-15(13)31-20(18)22-17(21-19)12-23-8-10-24(11-9-23)32(29,30)16-7-2-1-5-14(16)25(27)28/h1-2,5,7H,3-4,6,8-12H2,(H,21,22,26)
InChIKeyBIXYNIZTZSRKKP-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.89
Rot. Bonds5

About 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 4843056) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID4843056
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H21N5O5S2/c26-19-18-13-4-3-6-15(13)31-20(18)22-17(21-19)12-23-8-10-24(11-9-23)32(29,30)16-7-2-1-5-14(16)25(27)28/h1-2,5,7H,3-4,6,8-12H2,(H,21,22,26)
InChIKeyBIXYNIZTZSRKKP-UHFFFAOYSA-N
XLogP1.89
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2655666
10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 31379004
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
10-methyl-12-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 55347003
2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26453643
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
2-[[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620887
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39567431
2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26885353
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965
10-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25362819

Frequently Asked Questions

What is the IUPAC name of 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 4843056) is 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is BIXYNIZTZSRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c26-19-18-13-4-3-6-15(13)31-20(18)22-17(21-19)12-23-8-10-24(11-9-23)32(29,30)16-7-2-1-5-14(16)25(27)28/h1-2,5,7H,3-4,6,8-12H2,(H,21,22,26).
What are the key properties of 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 475.55 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 4843056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).