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

C24H29N3O5S — CID 93053493

IUPAC(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)cc1C
InChIInChI=1S/C24H29N3O5S/c1-14-7-8-19(10-15(14)2)25-24(29)18-6-5-9-27(13-18)33(30,31)22-12-21-20(11-16(22)3)26-23(28)17(4)32-21/h7-8,10-12,17-18H,5-6,9,13H2,1-4H3,(H,25,29)(H,26,28)/t17-,18+/m0/s1
InChIKeyMYRBVMPZPQAGEM-ZWKOTPCHSA-N
MW471.58 g/mol
LogP3.37
Rot. Bonds4

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

(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 93053493) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
PubChem CID93053493
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)cc1C
InChIInChI=1S/C24H29N3O5S/c1-14-7-8-19(10-15(14)2)25-24(29)18-6-5-9-27(13-18)33(30,31)22-12-21-20(11-16(22)3)26-23(28)17(4)32-21/h7-8,10-12,17-18H,5-6,9,13H2,1-4H3,(H,25,29)(H,26,28)/t17-,18+/m0/s1
InChIKeyMYRBVMPZPQAGEM-ZWKOTPCHSA-N
XLogP3.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
(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
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98745666
(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697709
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
(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
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
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-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93053514

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide (CID 93053493) is (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)cc1C.
What is the InChIKey of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is MYRBVMPZPQAGEM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-14-7-8-19(10-15(14)2)25-24(29)18-6-5-9-27(13-18)33(30,31)22-12-21-20(11-16(22)3)26-23(28)17(4)32-21/h7-8,10-12,17-18H,5-6,9,13H2,1-4H3,(H,25,29)(H,26,28)/t17-,18+/m0/s1.
What are the key properties of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 93053493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).