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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Related Compounds

N-[1-(aminomethyl)cyclopropyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 171678637
N-(2-amino-2-cyclopropylethyl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120582373
2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide
CID 88949355
N-[(2S)-1-amino-4-methylpentan-2-yl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 124682011
N-[2-(aminomethyl)cyclopentyl]-2-fluoro-5-(trifluoromethyl)benzenesulfonamide
CID 119985898
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129393214
N-(2-aminocycloheptyl)-2-chloro-4-methylbenzenesulfonamide
CID 63258487
[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium
CID 59280579
(2S,4R)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidin-4-amine
CID 124694863
2-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 139601759
4-[[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 120782359
N-[2-(aminomethyl)cyclopentyl]-4-bromo-2-chlorobenzenesulfonamide;hydrochloride
CID 119985581

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).