1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane

C16H28N4O2S — CID 126840769

IUPAC1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(CC2CCC2)CC1
InChIInChI=1S/C16H28N4O2S/c1-13-16(14(2)18(3)17-13)23(21,22)20-9-5-8-19(10-11-20)12-15-6-4-7-15/h15H,4-12H2,1-3H3
InChIKeyMBUUJMZJRUBZKV-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.53
Rot. Bonds4

About 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 126840769) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID126840769
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(CC2CCC2)CC1
InChIInChI=1S/C16H28N4O2S/c1-13-16(14(2)18(3)17-13)23(21,22)20-9-5-8-19(10-11-20)12-15-6-4-7-15/h15H,4-12H2,1-3H3
InChIKeyMBUUJMZJRUBZKV-UHFFFAOYSA-N
XLogP1.53
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 126840769) is 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(CC2CCC2)CC1.
What is the InChIKey of 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is MBUUJMZJRUBZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-13-16(14(2)18(3)17-13)23(21,22)20-9-5-8-19(10-11-20)12-15-6-4-7-15/h15H,4-12H2,1-3H3.
What are the key properties of 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 340.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 126840769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).