1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane

C16H25FN2O2S — CID 56863047

IUPAC1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(S(C)(=O)=O)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C16H25FN2O2S/c1-13(2)16-12-19(22(3,20)21)10-4-9-18(16)11-14-5-7-15(17)8-6-14/h5-8,13,16H,4,9-12H2,1-3H3
InChIKeyLXOPRYVRDJRDTC-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.32
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane

1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane (PubChem CID 56863047) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane
PubChem CID56863047
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(S(C)(=O)=O)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C16H25FN2O2S/c1-13(2)16-12-19(22(3,20)21)10-4-9-18(16)11-14-5-7-15(17)8-6-14/h5-8,13,16H,4,9-12H2,1-3H3
InChIKeyLXOPRYVRDJRDTC-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane (CID 56863047) is 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane is CC(C)C1CN(S(C)(=O)=O)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane?
The InChIKey is LXOPRYVRDJRDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-13(2)16-12-19(22(3,20)21)10-4-9-18(16)11-14-5-7-15(17)8-6-14/h5-8,13,16H,4,9-12H2,1-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane has a molecular weight of 328.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 56863047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).