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

C21H23N3O6S — CID 93065669

IUPAC(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C21H23N3O6S/c1-13-9-16-18(30-12-20(25)23-16)11-19(13)31(27,28)24-8-4-7-17(24)21(26)22-14-5-3-6-15(10-14)29-2/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyBQIXNADQOPZRSU-KRWDZBQOSA-N
MW445.50 g/mol
LogP2.13
Rot. Bonds5

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

(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 93065669) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID93065669
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C21H23N3O6S/c1-13-9-16-18(30-12-20(25)23-16)11-19(13)31(27,28)24-8-4-7-17(24)21(26)22-14-5-3-6-15(10-14)29-2/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyBQIXNADQOPZRSU-KRWDZBQOSA-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-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288628
(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060361
N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068312
N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53009247
N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53006281
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 53068412
(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889805
(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065675
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 93053228

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 93065669) is (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is COc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is BQIXNADQOPZRSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13-9-16-18(30-12-20(25)23-16)11-19(13)31(27,28)24-8-4-7-17(24)21(26)22-14-5-3-6-15(10-14)29-2/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-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 (2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93065669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).