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

C23H27N3O6S — CID 98747340

IUPAC(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@H](C)O2
InChIInChI=1S/C23H27N3O6S/c1-14-11-17-20(32-15(2)22(27)25-17)12-21(14)33(29,30)26-10-6-8-18(26)23(28)24-13-16-7-4-5-9-19(16)31-3/h4-5,7,9,11-12,15,18H,6,8,10,13H2,1-3H3,(H,24,28)(H,25,27)/t15-,18+/m0/s1
InChIKeyWARRSXYDOXNUGQ-MAUKXSAKSA-N
MW473.55 g/mol
LogP2.19
Rot. Bonds6

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

(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 98747340) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID98747340
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@H](C)O2
InChIInChI=1S/C23H27N3O6S/c1-14-11-17-20(32-15(2)22(27)25-17)12-21(14)33(29,30)26-10-6-8-18(26)23(28)24-13-16-7-4-5-9-19(16)31-3/h4-5,7,9,11-12,15,18H,6,8,10,13H2,1-3H3,(H,24,28)(H,25,27)/t15-,18+/m0/s1
InChIKeyWARRSXYDOXNUGQ-MAUKXSAKSA-N
XLogP2.19
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 93065699
(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
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 30128088
(2R)-N-(2,5-dimethoxyphenyl)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93065694
N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53006281
(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-[[(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
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 95068408

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 98747340) is (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)[C@H](C)O2.
What is the InChIKey of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WARRSXYDOXNUGQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-14-11-17-20(32-15(2)22(27)25-17)12-21(14)33(29,30)26-10-6-8-18(26)23(28)24-13-16-7-4-5-9-19(16)31-3/h4-5,7,9,11-12,15,18H,6,8,10,13H2,1-3H3,(H,24,28)(H,25,27)/t15-,18+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98747340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).