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

C19H20N2O5S2 — CID 22551657

IUPACN-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C19H20N2O5S2/c1-26-14-4-2-13(3-5-14)11-20-18(22)8-9-28(24,25)15-6-7-17-16(10-15)21-19(23)12-27-17/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyYWLMMUAABHCEBP-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.22
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 22551657) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID22551657
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C19H20N2O5S2/c1-26-14-4-2-13(3-5-14)11-20-18(22)8-9-28(24,25)15-6-7-17-16(10-15)21-19(23)12-27-17/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyYWLMMUAABHCEBP-UHFFFAOYSA-N
XLogP2.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
N-[(3-methoxyphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121967
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 22551669
N-[(3-methoxyphenyl)methyl]-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122190
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121942
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 24791934
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121983
3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 110410220
N-(4-fluoro-2-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551705
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239079

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 22551657) is N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is YWLMMUAABHCEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-26-14-4-2-13(3-5-14)11-20-18(22)8-9-28(24,25)15-6-7-17-16(10-15)21-19(23)12-27-17/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 420.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).