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

C23H27N3O5S — CID 53068393

IUPAC1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2
InChIInChI=1S/C23H27N3O5S/c1-14-7-4-5-8-17(14)13-24-23(28)19-9-6-10-26(19)32(29,30)21-12-20-18(11-15(21)2)25-22(27)16(3)31-20/h4-5,7-8,11-12,16,19H,6,9-10,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyASRHGQUMQGERDB-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.49
Rot. Bonds5

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

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 53068393) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID53068393
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2
InChIInChI=1S/C23H27N3O5S/c1-14-7-4-5-8-17(14)13-24-23(28)19-9-6-10-26(19)32(29,30)21-12-20-18(11-15(21)2)25-22(27)16(3)31-20/h4-5,7-8,11-12,16,19H,6,9-10,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyASRHGQUMQGERDB-UHFFFAOYSA-N
XLogP2.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 93065699
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 95068408
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068413
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 53068358
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 53068393) is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2.
What is the InChIKey of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ASRHGQUMQGERDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14-7-4-5-8-17(14)13-24-23(28)19-9-6-10-26(19)32(29,30)21-12-20-18(11-15(21)2)25-22(27)16(3)31-20/h4-5,7-8,11-12,16,19H,6,9-10,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).