N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide

C18H21N3O4S2 — CID 4164035

IUPACN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide
SMILESCCN(C1=NS(=O)(=O)c2ccccc21)N(CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21N3O4S2/c1-4-20(18-16-8-6-7-9-17(16)26(22,23)19-18)21(5-2)27(24,25)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3
InChIKeyIWPKLAORHNRWCH-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.39
Rot. Bonds5

About N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide

N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide (PubChem CID 4164035) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide
PubChem CID4164035
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide
SMILESCCN(C1=NS(=O)(=O)c2ccccc21)N(CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21N3O4S2/c1-4-20(18-16-8-6-7-9-17(16)26(22,23)19-18)21(5-2)27(24,25)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3
InChIKeyIWPKLAORHNRWCH-UHFFFAOYSA-N
XLogP2.39
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide (CID 4164035) is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide is CCN(C1=NS(=O)(=O)c2ccccc21)N(CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide?
The InChIKey is IWPKLAORHNRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-4-20(18-16-8-6-7-9-17(16)26(22,23)19-18)21(5-2)27(24,25)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3.
What are the key properties of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide?
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide has a molecular weight of 407.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 4164035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).