4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide

C19H22N4O5S2 — CID 1019054

IUPAC4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H22N4O5S2/c1-4-23(5-2)30(27,28)15-12-10-14(11-13-15)19(24)20-22(3)18-16-8-6-7-9-17(16)29(25,26)21-18/h6-13H,4-5H2,1-3H3,(H,20,24)
InChIKeyISPPEWVXCVEYJR-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.44
Rot. Bonds5

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

4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 1019054) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID1019054
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H22N4O5S2/c1-4-23(5-2)30(27,28)15-12-10-14(11-13-15)19(24)20-22(3)18-16-8-6-7-9-17(16)29(25,26)21-18/h6-13H,4-5H2,1-3H3,(H,20,24)
InChIKeyISPPEWVXCVEYJR-UHFFFAOYSA-N
XLogP1.44
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 1019054) is 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is ISPPEWVXCVEYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-4-23(5-2)30(27,28)15-12-10-14(11-13-15)19(24)20-22(3)18-16-8-6-7-9-17(16)29(25,26)21-18/h6-13H,4-5H2,1-3H3,(H,20,24).
What are the key properties of 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide?
4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 450.54 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 1019054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).