(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide

C22H25N3O6S — CID 93060358

IUPAC(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIInChI=1S/C22H25N3O6S/c1-14-10-16-19(31-13-21(26)24-16)11-20(14)32(28,29)25-9-5-7-17(25)22(27)23-12-15-6-3-4-8-18(15)30-2/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyBOJZULCVUZCAJS-QGZVFWFLSA-N
MW459.52 g/mol
LogP1.80
Rot. Bonds6

About (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide

(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 93060358) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID93060358
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIInChI=1S/C22H25N3O6S/c1-14-10-16-19(31-13-21(26)24-16)11-20(14)32(28,29)25-9-5-7-17(25)22(27)23-12-15-6-3-4-8-18(15)30-2/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyBOJZULCVUZCAJS-QGZVFWFLSA-N
XLogP1.80
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53006281
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340
N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53009247
(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060361
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 30128088
N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068312
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065675

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 93060358) is (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is COc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2.
What is the InChIKey of (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is BOJZULCVUZCAJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-10-16-19(31-13-21(26)24-16)11-20(14)32(28,29)25-9-5-7-17(25)22(27)23-12-15-6-3-4-8-18(15)30-2/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,23,27)(H,24,26)/t17-/m1/s1.
What are the key properties of (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93060358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).