N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C21H23N3O4S2 — CID 20903238

IUPACN-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C21H23N3O4S2/c1-15-6-2-3-7-17(15)22-20(25)13-24-18-12-16(8-9-19(18)29-14-21(24)26)30(27,28)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyDJGWHLJDLBKHHN-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.86
Rot. Bonds5

About N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20903238) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID20903238
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C21H23N3O4S2/c1-15-6-2-3-7-17(15)22-20(25)13-24-18-12-16(8-9-19(18)29-14-21(24)26)30(27,28)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyDJGWHLJDLBKHHN-UHFFFAOYSA-N
XLogP2.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide
CID 5309738
N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
6-(4-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 3374515
N-[3-(3,5-Dimethylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 3491528
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4078255
N-[3-(2-Methylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4101214
N-[2-(2,6-Dimethylpiperidin-1-YL)ethyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4151783
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 4161892
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 4455218
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8593545

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 20903238) is N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is DJGWHLJDLBKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-6-2-3-7-17(15)22-20(25)13-24-18-12-16(8-9-19(18)29-14-21(24)26)30(27,28)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25).
What are the key properties of N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20903238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).