(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone

C16H12ClF2NO3S2 — CID 55589633

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClF2NO3S2/c17-11-3-6-14-13(9-11)20(7-8-24-14)15(21)10-1-4-12(5-2-10)25(22,23)16(18)19/h1-6,9,16H,7-8H2
InChIKeyFXNFITWBYNDRIQ-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.09
Rot. Bonds3

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone (PubChem CID 55589633) has the molecular formula C16H12ClF2NO3S2 and a molecular weight of 403.86 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
PubChem CID55589633
Molecular FormulaC16H12ClF2NO3S2
Molecular Weight403.86 g/mol
Exact Mass402.99
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClF2NO3S2/c17-11-3-6-14-13(9-11)20(7-8-24-14)15(21)10-1-4-12(5-2-10)25(22,23)16(18)19/h1-6,9,16H,7-8H2
InChIKeyFXNFITWBYNDRIQ-UHFFFAOYSA-N
XLogP4.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
CID 52575095
2-chloro-5-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)-N,N-diethylbenzenesulfonamide
CID 55590090
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
CID 112817949
(2-bromo-5-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590172
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 55589729
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55775091
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 86800701
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 52575094
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55589458
4-(4-fluorobenzoyl)-N-propan-2-yl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25234216
[4-(difluoromethylsulfonyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083698

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone (CID 55589633) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone is O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone?
The InChIKey is FXNFITWBYNDRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3S2/c17-11-3-6-14-13(9-11)20(7-8-24-14)15(21)10-1-4-12(5-2-10)25(22,23)16(18)19/h1-6,9,16H,7-8H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone has a molecular weight of 403.86 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[4-(difluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 55589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).