N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide

C14H18N6O2S2 — CID 58651839

IUPACN-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide
SMILESCN1CCCCc2cc(/N=N/c3nncs3)c(NS(C)(=O)=O)cc21
InChIInChI=1S/C14H18N6O2S2/c1-20-6-4-3-5-10-7-11(16-18-14-17-15-9-23-14)12(8-13(10)20)19-24(2,21)22/h7-9,19H,3-6H2,1-2H3/b18-16+
InChIKeyJICAXWWFQKETRC-FBMGVBCBSA-N
MW366.47 g/mol
LogP3.10
Rot. Bonds4

About N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide

N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide (PubChem CID 58651839) has the molecular formula C14H18N6O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide
PubChem CID58651839
Molecular FormulaC14H18N6O2S2
Molecular Weight366.47 g/mol
Exact Mass366.09
IUPAC NameN-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide
SMILESCN1CCCCc2cc(/N=N/c3nncs3)c(NS(C)(=O)=O)cc21
InChIInChI=1S/C14H18N6O2S2/c1-20-6-4-3-5-10-7-11(16-18-14-17-15-9-23-14)12(8-13(10)20)19-24(2,21)22/h7-9,19H,3-6H2,1-2H3/b18-16+
InChIKeyJICAXWWFQKETRC-FBMGVBCBSA-N
XLogP3.10
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide?
The IUPAC name of N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide (CID 58651839) is N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide?
The canonical SMILES for N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide is CN1CCCCc2cc(/N=N/c3nncs3)c(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide?
The InChIKey is JICAXWWFQKETRC-FBMGVBCBSA-N. The full InChI is InChI=1S/C14H18N6O2S2/c1-20-6-4-3-5-10-7-11(16-18-14-17-15-9-23-14)12(8-13(10)20)19-24(2,21)22/h7-9,19H,3-6H2,1-2H3/b18-16+.
What are the key properties of N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide?
N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide has a molecular weight of 366.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-7-(1,3,4-thiadiazol-2-yldiazenyl)-2,3,4,5-tetrahydro-1-benzazepin-8-yl]methanesulfonamide is sourced from PubChem (CID 58651839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).