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

C21H23N3O6S — CID 50784619

IUPACN-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H23N3O6S/c1-13-5-7-18(29-2)15(10-13)23-21(26)17-4-3-9-24(17)31(27,28)14-6-8-19-16(11-14)22-20(25)12-30-19/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySFLHZELFIMOYIE-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.13
Rot. Bonds5

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

N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 50784619) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID50784619
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H23N3O6S/c1-13-5-7-18(29-2)15(10-13)23-21(26)17-4-3-9-24(17)31(27,28)14-6-8-19-16(11-14)22-20(25)12-30-19/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySFLHZELFIMOYIE-UHFFFAOYSA-N
XLogP2.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784719
(2R)-N-(2,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889768
(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889779
(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889805
(2S)-N-(3,4-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889775
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42090206
1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42935531
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053279
(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92870944
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 108802649
(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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 50784619) is N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is SFLHZELFIMOYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13-5-7-18(29-2)15(10-13)23-21(26)17-4-3-9-24(17)31(27,28)14-6-8-19-16(11-14)22-20(25)12-30-19/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50784619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).