1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane

C23H31N3O4S2 — CID 1167101

IUPAC1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCCC1
InChIInChI=1S/C23H31N3O4S2/c27-31(28,25-14-6-1-2-7-15-25)22-10-12-23(13-11-22)32(29,30)26-18-16-24(17-19-26)20-21-8-4-3-5-9-21/h3-5,8-13H,1-2,6-7,14-20H2
InChIKeyLCUIXGIFWIUYDO-UHFFFAOYSA-N
MW477.65 g/mol
LogP2.76
Rot. Bonds6

About 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane

1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane (PubChem CID 1167101) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
PubChem CID1167101
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCCC1
InChIInChI=1S/C23H31N3O4S2/c27-31(28,25-14-6-1-2-7-15-25)22-10-12-23(13-11-22)32(29,30)26-18-16-24(17-19-26)20-21-8-4-3-5-9-21/h3-5,8-13H,1-2,6-7,14-20H2
InChIKeyLCUIXGIFWIUYDO-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
5-(azepan-1-ylsulfonyl)-1-benzylpyridin-2-one
CID 53170573
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane (CID 1167101) is 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane is O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCCC1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
The InChIKey is LCUIXGIFWIUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c27-31(28,25-14-6-1-2-7-15-25)22-10-12-23(13-11-22)32(29,30)26-18-16-24(17-19-26)20-21-8-4-3-5-9-21/h3-5,8-13H,1-2,6-7,14-20H2.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane has a molecular weight of 477.65 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane is sourced from PubChem (CID 1167101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).