1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane

C23H31N3O4S2 — CID 650574

IUPAC1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane
SMILESCC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1
InChIInChI=1S/C23H31N3O4S2/c1-20-7-5-15-25(17-20)31(27,28)22-10-12-23(13-11-22)32(29,30)26-16-6-14-24(19-26)18-21-8-3-2-4-9-21/h2-4,8-13,20H,5-7,14-19H2,1H3
InChIKeyRHVXDFCUHNJDFT-UHFFFAOYSA-N
MW477.65 g/mol
LogP2.96
Rot. Bonds6

About 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane

1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane (PubChem CID 650574) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane.

Molecular Properties

Compound Name1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane
PubChem CID650574
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane
SMILESCC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1
InChIInChI=1S/C23H31N3O4S2/c1-20-7-5-15-25(17-20)31(27,28)22-10-12-23(13-11-22)32(29,30)26-16-6-14-24(19-26)18-21-8-3-2-4-9-21/h2-4,8-13,20H,5-7,14-19H2,1H3
InChIKeyRHVXDFCUHNJDFT-UHFFFAOYSA-N
XLogP2.96
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane?
The IUPAC name of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane (CID 650574) is 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane.
What is the SMILES notation for 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane?
The canonical SMILES for 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane is CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1.
What is the InChIKey of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane?
The InChIKey is RHVXDFCUHNJDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-20-7-5-15-25(17-20)31(27,28)22-10-12-23(13-11-22)32(29,30)26-16-6-14-24(19-26)18-21-8-3-2-4-9-21/h2-4,8-13,20H,5-7,14-19H2,1H3.
What are the key properties of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane?
1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane has a molecular weight of 477.65 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,3-diazinane is sourced from PubChem (CID 650574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).