1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane

C24H32FN3O4S2 — CID 24736512

IUPAC1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H32FN3O4S2/c1-33(29,30)24-6-3-2-5-20(24)19-26-15-11-22(12-16-26)27-13-4-14-28(18-17-27)34(31,32)23-9-7-21(25)8-10-23/h2-3,5-10,22H,4,11-19H2,1H3
InChIKeyLTJXJDWBRSPASF-UHFFFAOYSA-N
MW509.67 g/mol
LogP2.59
Rot. Bonds6

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

1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane (PubChem CID 24736512) has the molecular formula C24H32FN3O4S2 and a molecular weight of 509.67 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
PubChem CID24736512
Molecular FormulaC24H32FN3O4S2
Molecular Weight509.67 g/mol
Exact Mass509.18
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H32FN3O4S2/c1-33(29,30)24-6-3-2-5-20(24)19-26-15-11-22(12-16-26)27-13-4-14-28(18-17-27)34(31,32)23-9-7-21(25)8-10-23/h2-3,5-10,22H,4,11-19H2,1H3
InChIKeyLTJXJDWBRSPASF-UHFFFAOYSA-N
XLogP2.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane (CID 24736512) is 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane is CS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The InChIKey is LTJXJDWBRSPASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4S2/c1-33(29,30)24-6-3-2-5-20(24)19-26-15-11-22(12-16-26)27-13-4-14-28(18-17-27)34(31,32)23-9-7-21(25)8-10-23/h2-3,5-10,22H,4,11-19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane has a molecular weight of 509.67 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 24736512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).