N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

C21H23ClN2O4S2 — CID 20902885

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C21H23ClN2O4S2/c1-2-18-21(26)24-17-13-16(7-8-19(17)29-18)30(27,28)12-10-20(25)23-11-9-14-3-5-15(22)6-4-14/h3-8,13,18H,2,9-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyJBFZQTKYTHGLJC-UHFFFAOYSA-N
MW467.01 g/mol
LogP3.69
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 20902885) has the molecular formula C21H23ClN2O4S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID20902885
Molecular FormulaC21H23ClN2O4S2
Molecular Weight467.01 g/mol
Exact Mass466.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C21H23ClN2O4S2/c1-2-18-21(26)24-17-13-16(7-8-19(17)29-18)30(27,28)12-10-20(25)23-11-9-14-3-5-15(22)6-4-14/h3-8,13,18H,2,9-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyJBFZQTKYTHGLJC-UHFFFAOYSA-N
XLogP3.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
N-(3,5-dimethylphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902930
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
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-6-yl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 20902876
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 20902929
N-ethyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-phenylpropanamide
CID 20902894
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
2-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20902969
N-cyclooctyl-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459731
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 20902885) is N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc2NC1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is JBFZQTKYTHGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S2/c1-2-18-21(26)24-17-13-16(7-8-19(17)29-18)30(27,28)12-10-20(25)23-11-9-14-3-5-15(22)6-4-14/h3-8,13,18H,2,9-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 467.01 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20902885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).