N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide

C19H27N3O5S — CID 126458797

IUPACN-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C19H27N3O5S/c1-3-4-9-21(2)19(24)14-7-10-22(11-8-14)28(25,26)15-5-6-16-17(12-15)27-13-18(23)20-16/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,20,23)
InChIKeyGWYYHSPKYAJXMC-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.68
Rot. Bonds6

About N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide

N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 126458797) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID126458797
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C19H27N3O5S/c1-3-4-9-21(2)19(24)14-7-10-22(11-8-14)28(25,26)15-5-6-16-17(12-15)27-13-18(23)20-16/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,20,23)
InChIKeyGWYYHSPKYAJXMC-UHFFFAOYSA-N
XLogP1.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-N-butyl-N-methylpiperidine-4-carboxamide
CID 113005716
N-butyl-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 78798151
N-morpholin-4-yl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 3651923
N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458868
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126460332
N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 92865982
7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126458848
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
N-[(4aR,6S,7aS)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpropanamide
CID 169414716

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (CID 126458797) is N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1.
What is the InChIKey of N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is GWYYHSPKYAJXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-3-4-9-21(2)19(24)14-7-10-22(11-8-14)28(25,26)15-5-6-16-17(12-15)27-13-18(23)20-16/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,20,23).
What are the key properties of N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 126458797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).