N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide

C20H22N2O6S2 — CID 92686821

IUPACN-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(OC)c1
InChIInChI=1S/C20H22N2O6S2/c1-12-20(24)22-16-11-14(5-7-18(16)29-12)30(25,26)9-8-19(23)21-15-6-4-13(27-2)10-17(15)28-3/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t12-/m1/s1
InChIKeyGGDJZNHACBMHPR-GFCCVEGCSA-N
MW450.54 g/mol
LogP2.94
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide

N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide (PubChem CID 92686821) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
PubChem CID92686821
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC NameN-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(OC)c1
InChIInChI=1S/C20H22N2O6S2/c1-12-20(24)22-16-11-14(5-7-18(16)29-12)30(25,26)9-8-19(23)21-15-6-4-13(27-2)10-17(15)28-3/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t12-/m1/s1
InChIKeyGGDJZNHACBMHPR-GFCCVEGCSA-N
XLogP2.94
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876
N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551805

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide (CID 92686821) is N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
The InChIKey is GGDJZNHACBMHPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-12-20(24)22-16-11-14(5-7-18(16)29-12)30(25,26)9-8-19(23)21-15-6-4-13(27-2)10-17(15)28-3/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t12-/m1/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide has a molecular weight of 450.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide is sourced from PubChem (CID 92686821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).