4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

C22H26N4O5S2 — CID 1019055

IUPAC4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C22H26N4O5S2/c1-3-26(4-2)33(30,31)18-11-9-17(10-12-18)22(27)25-15-13-24(14-16-25)21-19-7-5-6-8-20(19)32(28,29)23-21/h5-12H,3-4,13-16H2,1-2H3
InChIKeyTVUJQLQBKJFCMN-UHFFFAOYSA-N
MW490.61 g/mol
LogP1.62
Rot. Bonds5

About 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 1019055) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID1019055
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C22H26N4O5S2/c1-3-26(4-2)33(30,31)18-11-9-17(10-12-18)22(27)25-15-13-24(14-16-25)21-19-7-5-6-8-20(19)32(28,29)23-21/h5-12H,3-4,13-16H2,1-2H3
InChIKeyTVUJQLQBKJFCMN-UHFFFAOYSA-N
XLogP1.62
TPSA107.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 1019055) is 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is TVUJQLQBKJFCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-3-26(4-2)33(30,31)18-11-9-17(10-12-18)22(27)25-15-13-24(14-16-25)21-19-7-5-6-8-20(19)32(28,29)23-21/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 490.61 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 1019055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).