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

C23H27N3O5S — CID 53068549

IUPAC1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
SMILESCCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4C)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O5S/c1-3-20-23(28)25-19-14-17(8-9-21(19)31-20)32(29,30)26-12-10-16(11-13-26)22(27)24-18-7-5-4-6-15(18)2/h4-9,14,16,20H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyRQKIHMOVVXCWEG-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.14
Rot. Bonds5

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

1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide (PubChem CID 53068549) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
PubChem CID53068549
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
SMILESCCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4C)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O5S/c1-3-20-23(28)25-19-14-17(8-9-21(19)31-20)32(29,30)26-12-10-16(11-13-26)22(27)24-18-7-5-4-6-15(18)2/h4-9,14,16,20H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyRQKIHMOVVXCWEG-UHFFFAOYSA-N
XLogP3.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539
N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068664
N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068584
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46288936
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
N-(4-ethoxyphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068547
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068502
1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20927391
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide (CID 53068549) is 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide is CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4C)CC3)cc2NC1=O.
What is the InChIKey of 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide?
The InChIKey is RQKIHMOVVXCWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-20-23(28)25-19-14-17(8-9-21(19)31-20)32(29,30)26-12-10-16(11-13-26)22(27)24-18-7-5-4-6-15(18)2/h4-9,14,16,20H,3,10-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide?
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 53068549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).