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

C18H17ClN2O4S2 — CID 126459270

IUPACN-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCC1Sc2cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3)ccc2NC1=O
InChIInChI=1S/C18H17ClN2O4S2/c1-11-18(23)21-15-6-5-14(10-16(15)26-11)27(24,25)8-7-17(22)20-13-4-2-3-12(19)9-13/h2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyYFSNUPSZWFFMQG-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.58
Rot. Bonds5

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

N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 126459270) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID126459270
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC NameN-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCC1Sc2cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3)ccc2NC1=O
InChIInChI=1S/C18H17ClN2O4S2/c1-11-18(23)21-15-6-5-14(10-16(15)26-11)27(24,25)8-7-17(22)20-13-4-2-3-12(19)9-13/h2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyYFSNUPSZWFFMQG-UHFFFAOYSA-N
XLogP3.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459644
N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155899626
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551805
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(3-chlorophenyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110420604
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-(3-chlorophenyl)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanamide
CID 20938090

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 126459270) is N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is CC1Sc2cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3)ccc2NC1=O.
What is the InChIKey of N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is YFSNUPSZWFFMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-11-18(23)21-15-6-5-14(10-16(15)26-11)27(24,25)8-7-17(22)20-13-4-2-3-12(19)9-13/h2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 424.93 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126459270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).