4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide

C19H21N7O2S — CID 162360213

IUPAC4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(C=NN4)CCCCC2)cc1
InChIInChI=1S/C19H21N7O2S/c20-29(27,28)15-6-4-14(5-7-15)23-18-21-11-13-10-16-25-22-12-19(8-2-1-3-9-19)26(16)17(13)24-18/h4-7,10-12,25H,1-3,8-9H2,(H2,20,27,28)(H,21,23,24)
InChIKeyYLWSVZLNZZVTSM-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.89
Rot. Bonds3

About 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide

4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide (PubChem CID 162360213) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide
PubChem CID162360213
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(C=NN4)CCCCC2)cc1
InChIInChI=1S/C19H21N7O2S/c20-29(27,28)15-6-4-14(5-7-15)23-18-21-11-13-10-16-25-22-12-19(8-2-1-3-9-19)26(16)17(13)24-18/h4-7,10-12,25H,1-3,8-9H2,(H2,20,27,28)(H,21,23,24)
InChIKeyYLWSVZLNZZVTSM-UHFFFAOYSA-N
XLogP2.89
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide (CID 162360213) is 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(C=NN4)CCCCC2)cc1.
What is the InChIKey of 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide?
The InChIKey is YLWSVZLNZZVTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c20-29(27,28)15-6-4-14(5-7-15)23-18-21-11-13-10-16-25-22-12-19(8-2-1-3-9-19)26(16)17(13)24-18/h4-7,10-12,25H,1-3,8-9H2,(H2,20,27,28)(H,21,23,24).
What are the key properties of 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide?
4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 162360213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).