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

C15H28N6O2S — CID 110262953

IUPACN,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCN(C)CC2
InChIInChI=1S/C15H28N6O2S/c1-4-19(5-2)24(22,23)21-9-6-7-13(21)15-17-16-14-8-10-18(3)11-12-20(14)15/h13H,4-12H2,1-3H3
InChIKeyNJEXQSBDYRYZJT-UHFFFAOYSA-N
MW356.50 g/mol
LogP0.49
Rot. Bonds5

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

N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide (PubChem CID 110262953) has the molecular formula C15H28N6O2S and a molecular weight of 356.50 g/mol. Its IUPAC name is N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
PubChem CID110262953
Molecular FormulaC15H28N6O2S
Molecular Weight356.50 g/mol
Exact Mass356.20
IUPAC NameN,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCN(C)CC2
InChIInChI=1S/C15H28N6O2S/c1-4-19(5-2)24(22,23)21-9-6-7-13(21)15-17-16-14-8-10-18(3)11-12-20(14)15/h13H,4-12H2,1-3H3
InChIKeyNJEXQSBDYRYZJT-UHFFFAOYSA-N
XLogP0.49
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 51080466
N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
CID 97416014
[trans-3-(4-methyl-5-{[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91778496
2-(4-cyclopentyl-1,2,4-triazol-3-yl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 124078108
N-Methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl fluoride
CID 154879664
3-[1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 45891004
N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]propan-2-amine
CID 97381617
3-(1-Methylsulfonylpiperidin-4-yl)-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 132332336
3-Methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 59006414
3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 70845761
3-Methyl-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 170928373
N-ethyl-N-[methyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)sulfamoyl]ethanamine
CID 40161426

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide?
The IUPAC name of N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide (CID 110262953) is N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCN(C)CC2.
What is the InChIKey of N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide?
The InChIKey is NJEXQSBDYRYZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2S/c1-4-19(5-2)24(22,23)21-9-6-7-13(21)15-17-16-14-8-10-18(3)11-12-20(14)15/h13H,4-12H2,1-3H3.
What are the key properties of N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide?
N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide has a molecular weight of 356.50 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 110262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).