N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide

C19H35N5O2S — CID 45172195

IUPACN-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(C)=CCCC(C)CN1CCc2nnc(CNS(=O)(=O)C(C)C)n2CC1
InChIInChI=1S/C19H35N5O2S/c1-15(2)7-6-8-17(5)14-23-10-9-18-21-22-19(24(18)12-11-23)13-20-27(25,26)16(3)4/h7,16-17,20H,6,8-14H2,1-5H3
InChIKeyWDHORNGVURRTJI-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.35
Rot. Bonds9

About N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide

N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide (PubChem CID 45172195) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
PubChem CID45172195
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC NameN-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(C)=CCCC(C)CN1CCc2nnc(CNS(=O)(=O)C(C)C)n2CC1
InChIInChI=1S/C19H35N5O2S/c1-15(2)7-6-8-17(5)14-23-10-9-18-21-22-19(24(18)12-11-23)13-20-27(25,26)16(3)4/h7,16-17,20H,6,8-14H2,1-5H3
InChIKeyWDHORNGVURRTJI-UHFFFAOYSA-N
XLogP2.35
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide (CID 45172195) is N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide is CC(C)=CCCC(C)CN1CCc2nnc(CNS(=O)(=O)C(C)C)n2CC1.
What is the InChIKey of N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
The InChIKey is WDHORNGVURRTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-15(2)7-6-8-17(5)14-23-10-9-18-21-22-19(24(18)12-11-23)13-20-27(25,26)16(3)4/h7,16-17,20H,6,8-14H2,1-5H3.
What are the key properties of N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 397.59 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 45172195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).