(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C21H29N3O5S — CID 92866037

IUPAC(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCCCC3)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C21H29N3O5S/c1-14-12-17-18(29-15(2)20(25)22-17)13-19(14)30(27,28)24-10-6-16(7-11-24)21(26)23-8-4-3-5-9-23/h12-13,15-16H,3-11H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyGYENWJBZCLAOGL-OAHLLOKOSA-N
MW435.55 g/mol
LogP2.13
Rot. Bonds3

About (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 92866037) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID92866037
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCCCC3)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C21H29N3O5S/c1-14-12-17-18(29-15(2)20(25)22-17)13-19(14)30(27,28)24-10-6-16(7-11-24)21(26)23-8-4-3-5-9-23/h12-13,15-16H,3-11H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyGYENWJBZCLAOGL-OAHLLOKOSA-N
XLogP2.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 46288907
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764785
(2S)-7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92887838
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865886
(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745648
(2R)-2-ethyl-6-methyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92887841
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N,N-dipropylpiperidine-4-carboxamide
CID 50764833
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 46288883

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 92866037) is (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCCCC3)CC1)O[C@H](C)C(=O)N2.
What is the InChIKey of (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GYENWJBZCLAOGL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-14-12-17-18(29-15(2)20(25)22-17)13-19(14)30(27,28)24-10-6-16(7-11-24)21(26)23-8-4-3-5-9-23/h12-13,15-16H,3-11H2,1-2H3,(H,22,25)/t15-/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 435.55 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92866037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).