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

C23H26ClN3O5S — CID 93053421

IUPAC(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C1)O[C@H](C)C(=O)N2
InChIInChI=1S/C23H26ClN3O5S/c1-14-10-19-20(32-15(2)22(28)26-19)11-21(14)33(30,31)27-9-3-4-17(13-27)23(29)25-12-16-5-7-18(24)8-6-16/h5-8,10-11,15,17H,3-4,9,12-13H2,1-2H3,(H,25,29)(H,26,28)/t15-,17+/m1/s1
InChIKeyJQWJLDKZZZUBSY-WBVHZDCISA-N
MW492.00 g/mol
LogP3.08
Rot. Bonds5

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

(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 93053421) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID93053421
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C1)O[C@H](C)C(=O)N2
InChIInChI=1S/C23H26ClN3O5S/c1-14-10-19-20(32-15(2)22(28)26-19)11-21(14)33(30,31)27-9-3-4-17(13-27)23(29)25-12-16-5-7-18(24)8-6-16/h5-8,10-11,15,17H,3-4,9,12-13H2,1-2H3,(H,25,29)(H,26,28)/t15-,17+/m1/s1
InChIKeyJQWJLDKZZZUBSY-WBVHZDCISA-N
XLogP3.08
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50764842
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053586
(3R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 93053578
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 98745683
N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
CID 98745690
(3R)-N-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 99734256
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 50764825
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 93053421) is (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C1)O[C@H](C)C(=O)N2.
What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is JQWJLDKZZZUBSY-WBVHZDCISA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-14-10-19-20(32-15(2)22(28)26-19)11-21(14)33(30,31)27-9-3-4-17(13-27)23(29)25-12-16-5-7-18(24)8-6-16/h5-8,10-11,15,17H,3-4,9,12-13H2,1-2H3,(H,25,29)(H,26,28)/t15-,17+/m1/s1.
What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).