N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide

C20H23N3O3S — CID 58777474

IUPACN-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)c3cccc4c3c2c1C4
InChIInChI=1S/C20H23N3O3S/c1-22(2)10-5-11-23(3)27(25,26)17-9-8-16-19-15(17)12-13-6-4-7-14(18(13)19)20(24)21-16/h4,6-9H,5,10-12H2,1-3H3,(H,21,24)
InChIKeyKIMCUVSMMGQURV-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.16
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide

N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide (PubChem CID 58777474) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide
PubChem CID58777474
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)c3cccc4c3c2c1C4
InChIInChI=1S/C20H23N3O3S/c1-22(2)10-5-11-23(3)27(25,26)17-9-8-16-19-15(17)12-13-6-4-7-14(18(13)19)20(24)21-16/h4,6-9H,5,10-12H2,1-3H3,(H,21,24)
InChIKeyKIMCUVSMMGQURV-UHFFFAOYSA-N
XLogP2.16
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide (CID 58777474) is N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide is CN(C)CCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)c3cccc4c3c2c1C4.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
The InChIKey is KIMCUVSMMGQURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22(2)10-5-11-23(3)27(25,26)17-9-8-16-19-15(17)12-13-6-4-7-14(18(13)19)20(24)21-16/h4,6-9H,5,10-12H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide has a molecular weight of 385.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-methyl-7-oxo-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide is sourced from PubChem (CID 58777474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).