(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide

C23H27N3O6S — CID 99769030

IUPAC(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@@H](C)O2
InChIInChI=1S/C23H27N3O6S/c1-13-7-8-19(31-4)16(10-13)25-23(28)18-6-5-9-26(18)33(29,30)21-12-20-17(11-14(21)2)24-22(27)15(3)32-20/h7-8,10-12,15,18H,5-6,9H2,1-4H3,(H,24,27)(H,25,28)/t15-,18+/m1/s1
InChIKeyKTIYYBSQUHKJDA-QAPCUYQASA-N
MW473.55 g/mol
LogP2.82
Rot. Bonds5

About (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 99769030) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID99769030
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@@H](C)O2
InChIInChI=1S/C23H27N3O6S/c1-13-7-8-19(31-4)16(10-13)25-23(28)18-6-5-9-26(18)33(29,30)21-12-20-17(11-14(21)2)24-22(27)15(3)32-20/h7-8,10-12,15,18H,5-6,9H2,1-4H3,(H,24,27)(H,25,28)/t15-,18+/m1/s1
InChIKeyKTIYYBSQUHKJDA-QAPCUYQASA-N
XLogP2.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2,5-dimethoxyphenyl)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93065694
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
(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
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 98747351
(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-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784619

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide (CID 99769030) is (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide is COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@@H](C)O2.
What is the InChIKey of (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is KTIYYBSQUHKJDA-QAPCUYQASA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-13-7-8-19(31-4)16(10-13)25-23(28)18-6-5-9-26(18)33(29,30)21-12-20-17(11-14(21)2)24-22(27)15(3)32-20/h7-8,10-12,15,18H,5-6,9H2,1-4H3,(H,24,27)(H,25,28)/t15-,18+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 99769030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).