4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide

C21H27N7O2S — CID 166858832

IUPAC4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide
SMILESC/C1=N/Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2CCCCCCC1
InChIInChI=1S/C21H27N7O2S/c1-15-7-5-3-2-4-6-12-28-19(27-26-15)13-16-14-23-21(25-20(16)28)24-17-8-10-18(11-9-17)31(22,29)30/h8-11,13-14,27H,2-7,12H2,1H3,(H2,22,29,30)(H,23,24,25)/b26-15-
InChIKeyCMNBYTAPERYSFW-YSMPRRRNSA-N
MW441.56 g/mol
LogP3.96
Rot. Bonds3

About 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide

4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide (PubChem CID 166858832) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide
PubChem CID166858832
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide
SMILESC/C1=N/Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2CCCCCCC1
InChIInChI=1S/C21H27N7O2S/c1-15-7-5-3-2-4-6-12-28-19(27-26-15)13-16-14-23-21(25-20(16)28)24-17-8-10-18(11-9-17)31(22,29)30/h8-11,13-14,27H,2-7,12H2,1H3,(H2,22,29,30)(H,23,24,25)/b26-15-
InChIKeyCMNBYTAPERYSFW-YSMPRRRNSA-N
XLogP3.96
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine
CID 162360413
4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide
CID 162360033
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162359968
4-[(12-fluoro-10-hydroxyspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360235
4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102122
3-fluoro-4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360067
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide
CID 162360030
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101887

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide (CID 166858832) is 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide is C/C1=N/Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2CCCCCCC1.
What is the InChIKey of 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide?
The InChIKey is CMNBYTAPERYSFW-YSMPRRRNSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-15-7-5-3-2-4-6-12-28-19(27-26-15)13-16-14-23-21(25-20(16)28)24-17-8-10-18(11-9-17)31(22,29)30/h8-11,13-14,27H,2-7,12H2,1H3,(H2,22,29,30)(H,23,24,25)/b26-15-.
What are the key properties of 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide?
4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-4-methyl-2,3,12,14,16-pentazatricyclo[10.7.0.013,18]nonadeca-1(19),3,13,15,17-pentaen-15-yl]amino]benzenesulfonamide is sourced from PubChem (CID 166858832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).