7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine

C15H11ClF3NO3S2 — CID 134124570

IUPAC7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCSc2cc(Cl)ccc21
InChIInChI=1S/C15H11ClF3NO3S2/c16-10-1-6-13-14(9-10)24-8-7-20(13)25(21,22)12-4-2-11(3-5-12)23-15(17,18)19/h1-6,9H,7-8H2
InChIKeyDSWBBEMWCSDEAS-UHFFFAOYSA-N
MW409.84 g/mol
LogP4.54
Rot. Bonds3

About 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine

7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 134124570) has the molecular formula C15H11ClF3NO3S2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID134124570
Molecular FormulaC15H11ClF3NO3S2
Molecular Weight409.84 g/mol
Exact Mass408.98
IUPAC Name7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCSc2cc(Cl)ccc21
InChIInChI=1S/C15H11ClF3NO3S2/c16-10-1-6-13-14(9-10)24-8-7-20(13)25(21,22)12-4-2-11(3-5-12)23-15(17,18)19/h1-6,9H,7-8H2
InChIKeyDSWBBEMWCSDEAS-UHFFFAOYSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole
CID 4806090
4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 112808751
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
CID 23653063
6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 91662295
5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 9167394
2-[4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]acetic acid
CID 39832528
4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine
CID 71847833
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
1-[3-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 31781525
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467202

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 134124570) is 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCSc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is DSWBBEMWCSDEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3S2/c16-10-1-6-13-14(9-10)24-8-7-20(13)25(21,22)12-4-2-11(3-5-12)23-15(17,18)19/h1-6,9H,7-8H2.
What are the key properties of 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine?
7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 409.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 134124570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).