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

C21H23N3O5S — CID 92889779

IUPAC(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C21H23N3O5S/c1-13-8-14(2)10-15(9-13)22-21(26)18-4-3-7-24(18)30(27,28)16-5-6-19-17(11-16)23-20(25)12-29-19/h5-6,8-11,18H,3-4,7,12H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyZBXVQBQQNVGSAA-SFHVURJKSA-N
MW429.50 g/mol
LogP2.43
Rot. Bonds4

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

(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 92889779) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID92889779
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C21H23N3O5S/c1-13-8-14(2)10-15(9-13)22-21(26)18-4-3-7-24(18)30(27,28)16-5-6-19-17(11-16)23-20(25)12-29-19/h5-6,8-11,18H,3-4,7,12H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyZBXVQBQQNVGSAA-SFHVURJKSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2R)-N-(2,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889768
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
CID 75412759
N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784619
(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92870944
N-(2,5-dimethoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784719
N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068312
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 92889779) is (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is ZBXVQBQQNVGSAA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-13-8-14(2)10-15(9-13)22-21(26)18-4-3-7-24(18)30(27,28)16-5-6-19-17(11-16)23-20(25)12-29-19/h5-6,8-11,18H,3-4,7,12H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92889779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).