1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane

C13H24N4O3S — CID 60960310

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C13H24N4O3S/c1-11-13(12(2)15-14-11)21(18,19)17-6-4-5-16(7-8-17)9-10-20-3/h4-10H2,1-3H3,(H,14,15)
InChIKeyDBZCVAPGYKSPSC-UHFFFAOYSA-N
MW316.43 g/mol
LogP0.37
Rot. Bonds5

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane (PubChem CID 60960310) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
PubChem CID60960310
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C13H24N4O3S/c1-11-13(12(2)15-14-11)21(18,19)17-6-4-5-16(7-8-17)9-10-20-3/h4-10H2,1-3H3,(H,14,15)
InChIKeyDBZCVAPGYKSPSC-UHFFFAOYSA-N
XLogP0.37
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
CID 63397082
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
CID 83083609
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369
1-ethylsulfonyl-4-(2-methoxyethyl)-1,4-diazepane
CID 64587097
1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane
CID 61254572
1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 110414132
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810544
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxyethanamine
CID 82692274

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane (CID 60960310) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane is COCCN1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
The InChIKey is DBZCVAPGYKSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-11-13(12(2)15-14-11)21(18,19)17-6-4-5-16(7-8-17)9-10-20-3/h4-10H2,1-3H3,(H,14,15).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane has a molecular weight of 316.43 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane is sourced from PubChem (CID 60960310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).