N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

C21H24N2O5S2 — CID 126459538

IUPACN-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)SC(CC)C(=O)N2
InChIInChI=1S/C21H24N2O5S2/c1-3-18-21(25)23-16-10-9-14(13-19(16)29-18)30(26,27)12-11-20(24)22-15-7-5-6-8-17(15)28-4-2/h5-10,13,18H,3-4,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOIXBAUVPMTWHSZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.71
Rot. Bonds8

About N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 126459538) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID126459538
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC NameN-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)SC(CC)C(=O)N2
InChIInChI=1S/C21H24N2O5S2/c1-3-18-21(25)23-16-10-9-14(13-19(16)29-18)30(26,27)12-11-20(24)22-15-7-5-6-8-17(15)28-4-2/h5-10,13,18H,3-4,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOIXBAUVPMTWHSZ-UHFFFAOYSA-N
XLogP3.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 23994290
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459731
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide
CID 110422136
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
CID 126459383
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 126459538) is N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)SC(CC)C(=O)N2.
What is the InChIKey of N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is OIXBAUVPMTWHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-3-18-21(25)23-16-10-9-14(13-19(16)29-18)30(26,27)12-11-20(24)22-15-7-5-6-8-17(15)28-4-2/h5-10,13,18H,3-4,11-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 448.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126459538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).