4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide

C20H21N3O4S — CID 167925519

IUPAC4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide
SMILESCC1CC(c2ccccc2)N(C(=O)Nc2ccc3c(c2)S(=O)(=O)CC(=O)N3)C1
InChIInChI=1S/C20H21N3O4S/c1-13-9-17(14-5-3-2-4-6-14)23(11-13)20(25)21-15-7-8-16-18(10-15)28(26,27)12-19(24)22-16/h2-8,10,13,17H,9,11-12H2,1H3,(H,21,25)(H,22,24)
InChIKeyFMBGRESDPMNWME-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.03
Rot. Bonds2

About 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide

4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide (PubChem CID 167925519) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide
PubChem CID167925519
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide
SMILESCC1CC(c2ccccc2)N(C(=O)Nc2ccc3c(c2)S(=O)(=O)CC(=O)N3)C1
InChIInChI=1S/C20H21N3O4S/c1-13-9-17(14-5-3-2-4-6-14)23(11-13)20(25)21-15-7-8-16-18(10-15)28(26,27)12-19(24)22-16/h2-8,10,13,17H,9,11-12H2,1H3,(H,21,25)(H,22,24)
InChIKeyFMBGRESDPMNWME-UHFFFAOYSA-N
XLogP3.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
CID 138056946
2-(1-ethenylcyclohexyl)-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)acetamide
CID 166256774
2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
CID 154848375
4-methyl-N-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 138996912
5-methyl-N-[3-(methylcarbamoyl)phenyl]-2-phenylpiperidine-1-carboxamide
CID 138999944
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
2-(3-fluorophenyl)-N,4-dimethylpyrrolidine-1-carboxamide
CID 136528712
(2R)-4-methyl-N-(1-methyl-6-oxo-3-pyridinyl)-2-phenylpiperazine-1-carboxamide
CID 97314638
4-methyl-N-(4-methylphenyl)-2-phenylpiperazine-1-carboxamide
CID 24612409
5-oxo-7-phenyl-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 136579285
2-(2-fluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 154805348
7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 4303596

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide (CID 167925519) is 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide is CC1CC(c2ccccc2)N(C(=O)Nc2ccc3c(c2)S(=O)(=O)CC(=O)N3)C1.
What is the InChIKey of 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide?
The InChIKey is FMBGRESDPMNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-9-17(14-5-3-2-4-6-14)23(11-13)20(25)21-15-7-8-16-18(10-15)28(26,27)12-19(24)22-16/h2-8,10,13,17H,9,11-12H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide?
4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167925519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).