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

C21H21ClFN3O5S — CID 98747351

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1F)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H21ClFN3O5S/c1-11-8-16-18(31-12(2)20(27)25-16)10-19(11)32(29,30)26-7-3-4-17(26)21(28)24-15-6-5-13(22)9-14(15)23/h5-6,8-10,12,17H,3-4,7H2,1-2H3,(H,24,28)(H,25,27)/t12-,17-/m0/s1
InChIKeyPDGIJJRAXTVZLO-SJCJKPOMSA-N
MW481.93 g/mol
LogP3.30
Rot. Bonds4

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

(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 98747351) has the molecular formula C21H21ClFN3O5S and a molecular weight of 481.93 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
PubChem CID98747351
Molecular FormulaC21H21ClFN3O5S
Molecular Weight481.93 g/mol
Exact Mass481.09
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1F)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H21ClFN3O5S/c1-11-8-16-18(31-12(2)20(27)25-16)10-19(11)32(29,30)26-7-3-4-17(26)21(28)24-15-6-5-13(22)9-14(15)23/h5-6,8-10,12,17H,3-4,7H2,1-2H3,(H,24,28)(H,25,27)/t12-,17-/m0/s1
InChIKeyPDGIJJRAXTVZLO-SJCJKPOMSA-N
XLogP3.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 95068408
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
(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
(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1F)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is PDGIJJRAXTVZLO-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H21ClFN3O5S/c1-11-8-16-18(31-12(2)20(27)25-16)10-19(11)32(29,30)26-7-3-4-17(26)21(28)24-15-6-5-13(22)9-14(15)23/h5-6,8-10,12,17H,3-4,7H2,1-2H3,(H,24,28)(H,25,27)/t12-,17-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98747351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).