4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C18H20N2O4S2 — CID 22549966

IUPAC4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1
InChIInChI=1S/C18H20N2O4S2/c1-13(21)20-8-9-25-18-7-6-16(11-17(18)20)26(22,23)19-12-14-4-3-5-15(10-14)24-2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyJDFMIHRCZKAEMQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.63
Rot. Bonds5

About 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549966) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549966
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1
InChIInChI=1S/C18H20N2O4S2/c1-13(21)20-8-9-25-18-7-6-16(11-17(18)20)26(22,23)19-12-14-4-3-5-15(10-14)24-2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyJDFMIHRCZKAEMQ-UHFFFAOYSA-N
XLogP2.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-indole-5-sulfonamide
CID 53105579
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
N-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283483
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549929
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
4-acetyl-N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283610
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549966) is 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1.
What is the InChIKey of 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is JDFMIHRCZKAEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-13(21)20-8-9-25-18-7-6-16(11-17(18)20)26(22,23)19-12-14-4-3-5-15(10-14)24-2/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).