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

C24H29N3O5S — CID 95068695

IUPAC1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc2NC1=O
InChIInChI=1S/C24H29N3O5S/c1-3-21-24(29)26-20-14-19(8-9-22(20)32-21)33(30,31)27-12-10-18(11-13-27)23(28)25-15-17-6-4-16(2)5-7-17/h4-9,14,18,21H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyABMXOKHZEQAXRK-OAQYLSRUSA-N
MW471.58 g/mol
LogP2.82
Rot. Bonds6

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

1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 95068695) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID95068695
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc2NC1=O
InChIInChI=1S/C24H29N3O5S/c1-3-21-24(29)26-20-14-19(8-9-22(20)32-21)33(30,31)27-12-10-18(11-13-27)23(28)25-15-17-6-4-16(2)5-7-17/h4-9,14,18,21H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyABMXOKHZEQAXRK-OAQYLSRUSA-N
XLogP2.82
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2,4-dimethylphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068555
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53068549
N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068664
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539
(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
N-(4-ethoxyphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068547
(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93058015
(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
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
N-(furan-2-ylmethyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068494

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (CID 95068695) is 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is CC[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc2NC1=O.
What is the InChIKey of 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is ABMXOKHZEQAXRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-3-21-24(29)26-20-14-19(8-9-22(20)32-21)33(30,31)27-12-10-18(11-13-27)23(28)25-15-17-6-4-16(2)5-7-17/h4-9,14,18,21H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1.
What are the key properties of 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 95068695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).