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

C18H25N3O5S — CID 93065675

IUPAC(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIInChI=1S/C18H25N3O5S/c1-4-12(3)19-18(23)14-6-5-7-21(14)27(24,25)16-9-15-13(8-11(16)2)20-17(22)10-26-15/h8-9,12,14H,4-7,10H2,1-3H3,(H,19,23)(H,20,22)/t12-,14+/m0/s1
InChIKeyBWUZLDJOLUNUHN-GXTWGEPZSA-N
MW395.48 g/mol
LogP1.39
Rot. Bonds5

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

(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 93065675) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID93065675
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIInChI=1S/C18H25N3O5S/c1-4-12(3)19-18(23)14-6-5-7-21(14)27(24,25)16-9-15-13(8-11(16)2)20-17(22)10-26-15/h8-9,12,14H,4-7,10H2,1-3H3,(H,19,23)(H,20,22)/t12-,14+/m0/s1
InChIKeyBWUZLDJOLUNUHN-GXTWGEPZSA-N
XLogP1.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
CID 22548318
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-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53006281
(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060361
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
(2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 95068384

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 93065675) is (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is CC[C@H](C)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is BWUZLDJOLUNUHN-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-4-12(3)19-18(23)14-6-5-7-21(14)27(24,25)16-9-15-13(8-11(16)2)20-17(22)10-26-15/h8-9,12,14H,4-7,10H2,1-3H3,(H,19,23)(H,20,22)/t12-,14+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93065675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).