N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H12ClF3N2O4S2 — CID 22287463

IUPACN-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H12ClF3N2O4S2/c1-16(25,17(19,20)21)14(24)22-11-7-6-9(8-10(11)18)29(26,27)15-23-12-4-2-3-5-13(12)28-15/h2-8,25H,1H3,(H,22,24)
InChIKeyQORCWHGXHOUPRW-UHFFFAOYSA-N
MW464.87 g/mol
LogP4.03
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287463) has the molecular formula C17H12ClF3N2O4S2 and a molecular weight of 464.87 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287463
Molecular FormulaC17H12ClF3N2O4S2
Molecular Weight464.87 g/mol
Exact Mass463.99
IUPAC NameN-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H12ClF3N2O4S2/c1-16(25,17(19,20)21)14(24)22-11-7-6-9(8-10(11)18)29(26,27)15-23-12-4-2-3-5-13(12)28-15/h2-8,25H,1H3,(H,22,24)
InChIKeyQORCWHGXHOUPRW-UHFFFAOYSA-N
XLogP4.03
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23399162
N-[2-chloro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621233
N-[2-chloro-4-(4-methylphenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621269
N-[2-chloro-4-[2-(methanesulfonamido)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287296
(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18343690
4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide
CID 22287138
N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287160
N-[2-chloro-4-(1H-imidazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621279
N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonylbenzamide
CID 18758712
N-[4-(benzenesulfonamido)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287185
(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 142647927
N-(2-chloro-4-propylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287187

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287463) is N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is QORCWHGXHOUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4S2/c1-16(25,17(19,20)21)14(24)22-11-7-6-9(8-10(11)18)29(26,27)15-23-12-4-2-3-5-13(12)28-15/h2-8,25H,1H3,(H,22,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 464.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).