(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H31N3O5S — CID 93058015

IUPAC(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)cc2NC1=O
InChIInChI=1S/C22H31N3O5S/c1-3-19-21(26)23-18-14-17(4-5-20(18)30-19)31(28,29)25-12-8-16(9-13-25)22(27)24-10-6-15(2)7-11-24/h4-5,14-16,19H,3,6-13H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyUTZDGKIELABJRE-LJQANCHMSA-N
MW449.57 g/mol
LogP2.46
Rot. Bonds4

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

(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 93058015) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID93058015
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)cc2NC1=O
InChIInChI=1S/C22H31N3O5S/c1-3-19-21(26)23-18-14-17(4-5-20(18)30-19)31(28,29)25-12-8-16(9-13-25)22(27)24-10-6-15(2)7-11-24/h4-5,14-16,19H,3,6-13H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyUTZDGKIELABJRE-LJQANCHMSA-N
XLogP2.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068749
(2R)-2-ethyl-6-methyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92887841
6-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53068544
N-(4-ethoxyphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068547
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53068549
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
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
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539
N-(2,4-dimethylphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 93058015) is (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)cc2NC1=O.
What is the InChIKey of (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UTZDGKIELABJRE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-3-19-21(26)23-18-14-17(4-5-20(18)30-19)31(28,29)25-12-8-16(9-13-25)22(27)24-10-6-15(2)7-11-24/h4-5,14-16,19H,3,6-13H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 449.57 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 93058015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).