4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide

C18H17ClN2O2S2 — CID 35875716

IUPAC4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H17ClN2O2S2/c19-12-3-6-14(7-4-12)24-9-1-2-17(22)20-13-5-8-16-15(10-13)21-18(23)11-25-16/h3-8,10H,1-2,9,11H2,(H,20,22)(H,21,23)
InChIKeyUPUFCPLITFWZNH-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.90
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide

4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide (PubChem CID 35875716) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
PubChem CID35875716
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H17ClN2O2S2/c19-12-3-6-14(7-4-12)24-9-1-2-17(22)20-13-5-8-16-15(10-13)21-18(23)11-25-16/h3-8,10H,1-2,9,11H2,(H,20,22)(H,21,23)
InChIKeyUPUFCPLITFWZNH-UHFFFAOYSA-N
XLogP4.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 43699746
3-hydroxy-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 115138762
3-(2-fluorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 38723282
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-phenoxybutanamide
CID 31721130
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 51153528
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylpropanamide
CID 37015148
3-cyclohexyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 31720740
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-thiophen-3-ylpropanamide
CID 37015324
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79286230
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
3-(2,4-dimethylphenoxy)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 39641384
3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 35875429

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide (CID 35875716) is 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide is O=C(CCCSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
The InChIKey is UPUFCPLITFWZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c19-12-3-6-14(7-4-12)24-9-1-2-17(22)20-13-5-8-16-15(10-13)21-18(23)11-25-16/h3-8,10H,1-2,9,11H2,(H,20,22)(H,21,23).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide has a molecular weight of 392.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide is sourced from PubChem (CID 35875716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).