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

C23H33N3O5S — CID 92865886

IUPAC(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1
InChIInChI=1S/C23H33N3O5S/c1-4-18-7-5-6-10-26(18)23(28)17-8-11-25(12-9-17)32(29,30)21-14-20-19(13-15(21)2)24-22(27)16(3)31-20/h13-14,16-18H,4-12H2,1-3H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyNONWOOUSXLCXQD-FUHWJXTLSA-N
MW463.60 g/mol
LogP2.91
Rot. Bonds4

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

(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 92865886) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID92865886
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC Name(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1
InChIInChI=1S/C23H33N3O5S/c1-4-18-7-5-6-10-26(18)23(28)17-8-11-25(12-9-17)32(29,30)21-14-20-19(13-15(21)2)24-22(27)16(3)31-20/h13-14,16-18H,4-12H2,1-3H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyNONWOOUSXLCXQD-FUHWJXTLSA-N
XLogP2.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 46288907
(2S)-2-ethyl-7-[(3R)-3-[(2S)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 93053634
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N,N-dipropylpiperidine-4-carboxamide
CID 50764833
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
N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 92865982
(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-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865901

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 92865886) is (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1.
What is the InChIKey of (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NONWOOUSXLCXQD-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-4-18-7-5-6-10-26(18)23(28)17-8-11-25(12-9-17)32(29,30)21-14-20-19(13-15(21)2)24-22(27)16(3)31-20/h13-14,16-18H,4-12H2,1-3H3,(H,24,27)/t16-,18+/m0/s1.
What are the key properties of (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 463.60 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92865886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).