3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride

C23H20FN3O4S2 — CID 162521369

IUPAC3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride
SMILESCC1Sc2ccc(C(=O)Nc3ccc(CNc4cccc(S(=O)(=O)F)c4)cc3)cc2NC1=O
InChIInChI=1S/C23H20FN3O4S2/c1-14-22(28)27-20-11-16(7-10-21(20)32-14)23(29)26-17-8-5-15(6-9-17)13-25-18-3-2-4-19(12-18)33(24,30)31/h2-12,14,25H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyJKNUTWMJBWQKSL-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.64
Rot. Bonds6

About 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride

3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride (PubChem CID 162521369) has the molecular formula C23H20FN3O4S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride
PubChem CID162521369
Molecular FormulaC23H20FN3O4S2
Molecular Weight485.56 g/mol
Exact Mass485.09
IUPAC Name3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride
SMILESCC1Sc2ccc(C(=O)Nc3ccc(CNc4cccc(S(=O)(=O)F)c4)cc3)cc2NC1=O
InChIInChI=1S/C23H20FN3O4S2/c1-14-22(28)27-20-11-16(7-10-21(20)32-14)23(29)26-17-8-5-15(6-9-17)13-25-18-3-2-4-19(12-18)33(24,30)31/h2-12,14,25H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyJKNUTWMJBWQKSL-UHFFFAOYSA-N
XLogP4.64
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride with MolForge

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Related Compounds

(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521117
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
2-methyl-3-oxo-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 162520983
N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate
CID 166899427
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521067
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 162521403
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793108

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride?
The IUPAC name of 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride (CID 162521369) is 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride is CC1Sc2ccc(C(=O)Nc3ccc(CNc4cccc(S(=O)(=O)F)c4)cc3)cc2NC1=O.
What is the InChIKey of 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride?
The InChIKey is JKNUTWMJBWQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S2/c1-14-22(28)27-20-11-16(7-10-21(20)32-14)23(29)26-17-8-5-15(6-9-17)13-25-18-3-2-4-19(12-18)33(24,30)31/h2-12,14,25H,13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride?
3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride has a molecular weight of 485.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride is sourced from PubChem (CID 162521369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).