N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide

C11H12ClF3N2O4S2 — CID 166333822

IUPACN-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESNC1CS(=O)(=O)CC1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N2O4S2/c12-7-3-6(11(13,14)15)1-2-10(7)23(20,21)17-9-5-22(18,19)4-8(9)16/h1-3,8-9,17H,4-5,16H2
InChIKeyKHGYWCYRZRYQGZ-UHFFFAOYSA-N
MW392.81 g/mol
LogP0.76
Rot. Bonds3

About N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide

N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 166333822) has the molecular formula C11H12ClF3N2O4S2 and a molecular weight of 392.81 g/mol. Its IUPAC name is N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID166333822
Molecular FormulaC11H12ClF3N2O4S2
Molecular Weight392.81 g/mol
Exact Mass391.99
IUPAC NameN-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESNC1CS(=O)(=O)CC1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N2O4S2/c12-7-3-6(11(13,14)15)1-2-10(7)23(20,21)17-9-5-22(18,19)4-8(9)16/h1-3,8-9,17H,4-5,16H2
InChIKeyKHGYWCYRZRYQGZ-UHFFFAOYSA-N
XLogP0.76
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide (CID 166333822) is N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide is NC1CS(=O)(=O)CC1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KHGYWCYRZRYQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O4S2/c12-7-3-6(11(13,14)15)1-2-10(7)23(20,21)17-9-5-22(18,19)4-8(9)16/h1-3,8-9,17H,4-5,16H2.
What are the key properties of N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 392.81 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166333822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).