N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide

C21H31N3O5S — CID 92865982

IUPACN-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1
InChIInChI=1S/C21H31N3O5S/c1-5-6-9-23(4)21(26)16-7-10-24(11-8-16)30(27,28)19-13-18-17(12-14(19)2)22-20(25)15(3)29-18/h12-13,15-16H,5-11H2,1-4H3,(H,22,25)/t15-/m0/s1
InChIKeyWAVZZPYMTQIXJN-HNNXBMFYSA-N
MW437.56 g/mol
LogP2.37
Rot. Bonds6

About N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide (PubChem CID 92865982) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
PubChem CID92865982
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1
InChIInChI=1S/C21H31N3O5S/c1-5-6-9-23(4)21(26)16-7-10-24(11-8-16)30(27,28)19-13-18-17(12-14(19)2)22-20(25)15(3)29-18/h12-13,15-16H,5-11H2,1-4H3,(H,22,25)/t15-/m0/s1
InChIKeyWAVZZPYMTQIXJN-HNNXBMFYSA-N
XLogP2.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N,N-dipropylpiperidine-4-carboxamide
CID 50764833
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 46288907
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865886
N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 92865963
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 46288883
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 92866022
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 46288910

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide (CID 92865982) is N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)CC1.
What is the InChIKey of N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is WAVZZPYMTQIXJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-5-6-9-23(4)21(26)16-7-10-24(11-8-16)30(27,28)19-13-18-17(12-14(19)2)22-20(25)15(3)29-18/h12-13,15-16H,5-11H2,1-4H3,(H,22,25)/t15-/m0/s1.
What are the key properties of N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 92865982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).