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

C20H26ClN3O5S — CID 92865828

IUPAC6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C20H26ClN3O5S/c1-13-4-2-3-7-24(13)20(26)14-5-8-23(9-6-14)30(27,28)18-11-17-16(10-15(18)21)22-19(25)12-29-17/h10-11,13-14H,2-9,12H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyKZEXCKZMJXYZHW-CYBMUJFWSA-N
MW455.96 g/mol
LogP2.47
Rot. Bonds3

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

6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 92865828) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID92865828
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC Name6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C20H26ClN3O5S/c1-13-4-2-3-7-24(13)20(26)14-5-8-23(9-6-14)30(27,28)18-11-17-16(10-15(18)21)22-19(25)12-29-17/h10-11,13-14H,2-9,12H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyKZEXCKZMJXYZHW-CYBMUJFWSA-N
XLogP2.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288798
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 93065719
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
N-cyclohexyl-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288667
(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124721438

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 92865828) is 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is C[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1.
What is the InChIKey of 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is KZEXCKZMJXYZHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26ClN3O5S/c1-13-4-2-3-7-24(13)20(26)14-5-8-23(9-6-14)30(27,28)18-11-17-16(10-15(18)21)22-19(25)12-29-17/h10-11,13-14H,2-9,12H2,1H3,(H,22,25)/t13-/m1/s1.
What are the key properties of 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 455.96 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92865828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).