3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide

C17H19N3O5S2 — CID 9496000

IUPAC3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C17H19N3O5S2/c18-26(22,23)16-8-4-5-14(13-16)17(21)19-9-11-20(12-10-19)27(24,25)15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H2,18,22,23)
InChIKeyKOMCCFVKMAMRPW-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.48
Rot. Bonds4

About 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide

3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 9496000) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID9496000
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C17H19N3O5S2/c18-26(22,23)16-8-4-5-14(13-16)17(21)19-9-11-20(12-10-19)27(24,25)15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H2,18,22,23)
InChIKeyKOMCCFVKMAMRPW-UHFFFAOYSA-N
XLogP0.48
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 24979802
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide (CID 9496000) is 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide is NS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is KOMCCFVKMAMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c18-26(22,23)16-8-4-5-14(13-16)17(21)19-9-11-20(12-10-19)27(24,25)15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H2,18,22,23).
What are the key properties of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide?
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 409.49 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 9496000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).