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

C23H27N3O5S — CID 95068408

IUPAC(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(C)c1C)O[C@@H](C)C(=O)N2
InChIInChI=1S/C23H27N3O5S/c1-13-7-5-8-17(15(13)3)24-23(28)19-9-6-10-26(19)32(29,30)21-12-20-18(11-14(21)2)25-22(27)16(4)31-20/h5,7-8,11-12,16,19H,6,9-10H2,1-4H3,(H,24,28)(H,25,27)/t16-,19+/m0/s1
InChIKeyPHLLVIRNLNJCQW-QFBILLFUSA-N
MW457.55 g/mol
LogP3.12
Rot. Bonds4

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

(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide (PubChem CID 95068408) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
PubChem CID95068408
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(C)c1C)O[C@@H](C)C(=O)N2
InChIInChI=1S/C23H27N3O5S/c1-13-7-5-8-17(15(13)3)24-23(28)19-9-6-10-26(19)32(29,30)21-12-20-18(11-14(21)2)25-22(27)16(4)31-20/h5,7-8,11-12,16,19H,6,9-10H2,1-4H3,(H,24,28)(H,25,27)/t16-,19+/m0/s1
InChIKeyPHLLVIRNLNJCQW-QFBILLFUSA-N
XLogP3.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 98747351
(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)-N-(2,5-dimethoxyphenyl)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93065694
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412
(2R)-N-(3-chloro-2-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 92889823
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 93065699

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-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide (CID 95068408) is (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(C)c1C)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is PHLLVIRNLNJCQW-QFBILLFUSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-13-7-5-8-17(15(13)3)24-23(28)19-9-6-10-26(19)32(29,30)21-12-20-18(11-14(21)2)25-22(27)16(4)31-20/h5,7-8,11-12,16,19H,6,9-10H2,1-4H3,(H,24,28)(H,25,27)/t16-,19+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide?
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95068408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).