1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane

C17H27N3O4S2 — CID 2235188

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C17H27N3O4S2/c1-16-6-8-17(9-7-16)25(21,22)18-12-14-20(15-13-18)26(23,24)19-10-4-2-3-5-11-19/h6-9H,2-5,10-15H2,1H3
InChIKeyVFAKDEKXKYWHMK-UHFFFAOYSA-N
MW401.55 g/mol
LogP1.42
Rot. Bonds4

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane (PubChem CID 2235188) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane
PubChem CID2235188
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C17H27N3O4S2/c1-16-6-8-17(9-7-16)25(21,22)18-12-14-20(15-13-18)26(23,24)19-10-4-2-3-5-11-19/h6-9H,2-5,10-15H2,1H3
InChIKeyVFAKDEKXKYWHMK-UHFFFAOYSA-N
XLogP1.42
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane (CID 2235188) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane?
The InChIKey is VFAKDEKXKYWHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-16-6-8-17(9-7-16)25(21,22)18-12-14-20(15-13-18)26(23,24)19-10-4-2-3-5-11-19/h6-9H,2-5,10-15H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane has a molecular weight of 401.55 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 2235188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).