4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide

C21H24ClN5O2S — CID 171844369

IUPAC4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCCCC2)CC3)cc1
InChIInChI=1S/C21H24ClN5O2S/c22-17-13-25-27-19(24-12-14-4-6-15(7-5-14)30(23,28)29)16-8-11-21(9-2-1-3-10-21)18(16)26-20(17)27/h4-7,13,24H,1-3,8-12H2,(H2,23,28,29)
InChIKeyDYWLBLODJFSLQS-UHFFFAOYSA-N
MW445.98 g/mol
LogP3.79
Rot. Bonds4

About 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide

4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide (PubChem CID 171844369) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide
PubChem CID171844369
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCCCC2)CC3)cc1
InChIInChI=1S/C21H24ClN5O2S/c22-17-13-25-27-19(24-12-14-4-6-15(7-5-14)30(23,28)29)16-8-11-21(9-2-1-3-10-21)18(16)26-20(17)27/h4-7,13,24H,1-3,8-12H2,(H2,23,28,29)
InChIKeyDYWLBLODJFSLQS-UHFFFAOYSA-N
XLogP3.79
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide (CID 171844369) is 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCCCC2)CC3)cc1.
What is the InChIKey of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide?
The InChIKey is DYWLBLODJFSLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c22-17-13-25-27-19(24-12-14-4-6-15(7-5-14)30(23,28)29)16-8-11-21(9-2-1-3-10-21)18(16)26-20(17)27/h4-7,13,24H,1-3,8-12H2,(H2,23,28,29).
What are the key properties of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide?
4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide has a molecular weight of 445.98 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 171844369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).