(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H22ClN3O3S2 — CID 162521087

IUPAC(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(C)N(C)S(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)ccc1Cl
InChIInChI=1S/C20H22ClN3O3S2/c1-11(2)24(4)29(27)18-10-14(6-7-15(18)21)22-20(26)13-5-8-17-16(9-13)23-19(25)12(3)28-17/h5-12H,1-4H3,(H,22,26)(H,23,25)/t12-,29?/m1/s1
InChIKeyJLZFWCHDECDWBA-ICTCQJIBSA-N
MW452.00 g/mol
LogP4.39
Rot. Bonds5

About (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 162521087) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID162521087
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC(C)N(C)S(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)ccc1Cl
InChIInChI=1S/C20H22ClN3O3S2/c1-11(2)24(4)29(27)18-10-14(6-7-15(18)21)22-20(26)13-5-8-17-16(9-13)23-19(25)12(3)28-17/h5-12H,1-4H3,(H,22,26)(H,23,25)/t12-,29?/m1/s1
InChIKeyJLZFWCHDECDWBA-ICTCQJIBSA-N
XLogP4.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521067
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521117
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 110778816
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
2-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 134019707
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
2-methyl-3-oxo-N-(2-propan-2-ylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 16618740
CID 162521272
CID 162521272

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 162521087) is (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC(C)N(C)S(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)ccc1Cl.
What is the InChIKey of (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is JLZFWCHDECDWBA-ICTCQJIBSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-11(2)24(4)29(27)18-10-14(6-7-15(18)21)22-20(26)13-5-8-17-16(9-13)23-19(25)12(3)28-17/h5-12H,1-4H3,(H,22,26)(H,23,25)/t12-,29?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 452.00 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 162521087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).