N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide

C21H22ClN3O5S — CID 95068562

IUPACN-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIInChI=1S/C21H22ClN3O5S/c1-13-20(26)24-18-12-17(6-7-19(18)30-13)31(28,29)25-10-8-14(9-11-25)21(27)23-16-4-2-15(22)3-5-16/h2-7,12-14H,8-11H2,1H3,(H,23,27)(H,24,26)/t13-/m1/s1
InChIKeyPTEJQVWLMFNNLA-CYBMUJFWSA-N
MW463.94 g/mol
LogP3.10
Rot. Bonds4

About N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide

N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 95068562) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID95068562
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC NameN-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIInChI=1S/C21H22ClN3O5S/c1-13-20(26)24-18-12-17(6-7-19(18)30-13)31(28,29)25-10-8-14(9-11-25)21(27)23-16-4-2-15(22)3-5-16/h2-7,12-14H,8-11H2,1H3,(H,23,27)(H,24,26)/t13-/m1/s1
InChIKeyPTEJQVWLMFNNLA-CYBMUJFWSA-N
XLogP3.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(3-chloro-4-fluorophenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068640
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 95068629
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068516
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068502
N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068631
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 16606132
N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068584
1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458868

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (CID 95068562) is N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is C[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc2NC1=O.
What is the InChIKey of N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is PTEJQVWLMFNNLA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-13-20(26)24-18-12-17(6-7-19(18)30-13)31(28,29)25-10-8-14(9-11-25)21(27)23-16-4-2-15(22)3-5-16/h2-7,12-14H,8-11H2,1H3,(H,23,27)(H,24,26)/t13-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 95068562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).