(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

C13H21F3N4O2S — CID 164640545

IUPAC(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCc1c(S(=O)(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cnn1C
InChIInChI=1S/C13H21F3N4O2S/c1-10-7-19(9-13(14,15)16)4-5-20(8-10)23(21,22)12-6-17-18(3)11(12)2/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyNFJMJDXLKSAXIZ-JTQLQIEISA-N
MW354.40 g/mol
LogP1.23
Rot. Bonds3

About (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 164640545) has the molecular formula C13H21F3N4O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID164640545
Molecular FormulaC13H21F3N4O2S
Molecular Weight354.40 g/mol
Exact Mass354.13
IUPAC Name(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCc1c(S(=O)(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cnn1C
InChIInChI=1S/C13H21F3N4O2S/c1-10-7-19(9-13(14,15)16)4-5-20(8-10)23(21,22)12-6-17-18(3)11(12)2/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyNFJMJDXLKSAXIZ-JTQLQIEISA-N
XLogP1.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 164640545) is (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is Cc1c(S(=O)(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cnn1C.
What is the InChIKey of (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is NFJMJDXLKSAXIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F3N4O2S/c1-10-7-19(9-13(14,15)16)4-5-20(8-10)23(21,22)12-6-17-18(3)11(12)2/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 354.40 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 164640545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).