N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide

C24H31N7O3S2 — CID 58752089

IUPACN-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2NCCCNS(=O)(=O)c2ccc(C)cc2)Nc2cccc1c2
InChIInChI=1S/C24H31N7O3S2/c1-18-8-10-20(11-9-18)36(33,34)29-14-5-13-26-22-17-28-24-30-19-6-4-7-21(16-19)35(25,32)15-3-2-12-27-23(22)31-24/h4,6-11,16-17,25-26,29H,2-3,5,12-15H2,1H3,(H2,27,28,30,31)
InChIKeyKNTRIUDHYIFPAP-UHFFFAOYSA-N
MW529.69 g/mol
LogP3.92
Rot. Bonds7

About N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide

N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 58752089) has the molecular formula C24H31N7O3S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide
PubChem CID58752089
Molecular FormulaC24H31N7O3S2
Molecular Weight529.69 g/mol
Exact Mass529.19
IUPAC NameN-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2NCCCNS(=O)(=O)c2ccc(C)cc2)Nc2cccc1c2
InChIInChI=1S/C24H31N7O3S2/c1-18-8-10-20(11-9-18)36(33,34)29-14-5-13-26-22-17-28-24-30-19-6-4-7-21(16-19)35(25,32)15-3-2-12-27-23(22)31-24/h4,6-11,16-17,25-26,29H,2-3,5,12-15H2,1H3,(H2,27,28,30,31)
InChIKeyKNTRIUDHYIFPAP-UHFFFAOYSA-N
XLogP3.92
TPSA148.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide (CID 58752089) is N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2NCCCNS(=O)(=O)c2ccc(C)cc2)Nc2cccc1c2.
What is the InChIKey of N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is KNTRIUDHYIFPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S2/c1-18-8-10-20(11-9-18)36(33,34)29-14-5-13-26-22-17-28-24-30-19-6-4-7-21(16-19)35(25,32)15-3-2-12-27-23(22)31-24/h4,6-11,16-17,25-26,29H,2-3,5,12-15H2,1H3,(H2,27,28,30,31).
What are the key properties of N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 529.69 g/mol, XLogP of 3.92, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58752089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).