3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide

C20H22N2O7S2 — CID 22551669

IUPAC3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7S2/c1-27-15-8-12(9-16(28-2)20(15)29-3)21-18(23)6-7-31(25,26)13-4-5-17-14(10-13)22-19(24)11-30-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJMXCWNKVLVSBBE-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.56
Rot. Bonds8

About 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide

3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 22551669) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID22551669
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Name3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7S2/c1-27-15-8-12(9-16(28-2)20(15)29-3)21-18(23)6-7-31(25,26)13-4-5-17-14(10-13)22-19(24)11-30-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJMXCWNKVLVSBBE-UHFFFAOYSA-N
XLogP2.56
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-(5-chloro-2-methoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121975
N-(4-fluoro-2-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551705
N-(2,4-difluorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551645
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459573
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 24791934
3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 35875429
N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182
N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090263
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide (CID 22551669) is 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc(OC)c1OC.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is JMXCWNKVLVSBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-27-15-8-12(9-16(28-2)20(15)29-3)21-18(23)6-7-31(25,26)13-4-5-17-14(10-13)22-19(24)11-30-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide?
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 466.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 22551669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).