1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane

C25H34FN3O4S2 — CID 24736505

IUPAC1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C25H34FN3O4S2/c1-20-8-9-22(26)18-25(20)35(32,33)29-13-5-12-28(16-17-29)23-10-14-27(15-11-23)19-21-6-3-4-7-24(21)34(2,30)31/h3-4,6-9,18,23H,5,10-17,19H2,1-2H3
InChIKeyJHMUQYCVNCGBBG-UHFFFAOYSA-N
MW523.70 g/mol
LogP2.90
Rot. Bonds6

About 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane

1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane (PubChem CID 24736505) has the molecular formula C25H34FN3O4S2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
PubChem CID24736505
Molecular FormulaC25H34FN3O4S2
Molecular Weight523.70 g/mol
Exact Mass523.20
IUPAC Name1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C25H34FN3O4S2/c1-20-8-9-22(26)18-25(20)35(32,33)29-13-5-12-28(16-17-29)23-10-14-27(15-11-23)19-21-6-3-4-7-24(21)34(2,30)31/h3-4,6-9,18,23H,5,10-17,19H2,1-2H3
InChIKeyJHMUQYCVNCGBBG-UHFFFAOYSA-N
XLogP2.90
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane 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 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane (CID 24736505) is 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane is Cc1ccc(F)cc1S(=O)(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The InChIKey is JHMUQYCVNCGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S2/c1-20-8-9-22(26)18-25(20)35(32,33)29-13-5-12-28(16-17-29)23-10-14-27(15-11-23)19-21-6-3-4-7-24(21)34(2,30)31/h3-4,6-9,18,23H,5,10-17,19H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane has a molecular weight of 523.70 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 24736505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).