(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

C16H23FN2O3S — CID 97311203

IUPAC(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESC[C@H](CC(=O)N1CCCN(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3S/c1-13(23(21,22)15-6-4-14(17)5-7-15)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12H2,1-2H3/t13-/m1/s1
InChIKeyKPSSMQVVZYAMTE-CYBMUJFWSA-N
MW342.44 g/mol
LogP1.54
Rot. Bonds4

About (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 97311203) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID97311203
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESC[C@H](CC(=O)N1CCCN(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3S/c1-13(23(21,22)15-6-4-14(17)5-7-15)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12H2,1-2H3/t13-/m1/s1
InChIKeyKPSSMQVVZYAMTE-CYBMUJFWSA-N
XLogP1.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 97311203) is (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is C[C@H](CC(=O)N1CCCN(C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is KPSSMQVVZYAMTE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-13(23(21,22)15-6-4-14(17)5-7-15)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
(3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 97311203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).