4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide

C19H18N4O2S — CID 11559659

IUPAC4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CCC3)cc1
InChIInChI=1S/C19H18N4O2S/c20-26(24,25)16-10-8-15(9-11-16)22-19-21-12-14-6-3-5-13-4-1-2-7-17(13)18(14)23-19/h1-2,4,7-12H,3,5-6H2,(H2,20,24,25)(H,21,22,23)
InChIKeyVPVXBWMLSPOFOK-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.02
Rot. Bonds3

About 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide

4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide (PubChem CID 11559659) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
PubChem CID11559659
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CCC3)cc1
InChIInChI=1S/C19H18N4O2S/c20-26(24,25)16-10-8-15(9-11-16)22-19-21-12-14-6-3-5-13-4-1-2-7-17(13)18(14)23-19/h1-2,4,7-12H,3,5-6H2,(H2,20,24,25)(H,21,22,23)
InChIKeyVPVXBWMLSPOFOK-UHFFFAOYSA-N
XLogP3.02
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide (CID 11559659) is 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CCC3)cc1.
What is the InChIKey of 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
The InChIKey is VPVXBWMLSPOFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-26(24,25)16-10-8-15(9-11-16)22-19-21-12-14-6-3-5-13-4-1-2-7-17(13)18(14)23-19/h1-2,4,7-12H,3,5-6H2,(H2,20,24,25)(H,21,22,23).
What are the key properties of 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide has a molecular weight of 366.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 11559659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).