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

C24H29N3O5S — CID 92865876

IUPAC1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)Nc3c(C)cccc3C)CC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C24H29N3O5S/c1-14-6-5-7-15(2)22(14)26-24(29)18-8-10-27(11-9-18)33(30,31)21-13-20-19(12-16(21)3)25-23(28)17(4)32-20/h5-7,12-13,17-18H,8-11H2,1-4H3,(H,25,28)(H,26,29)/t17-/m0/s1
InChIKeyDKIUHRUSIUNSSL-KRWDZBQOSA-N
MW471.58 g/mol
LogP3.37
Rot. Bonds4

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

1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 92865876) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
PubChem CID92865876
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)Nc3c(C)cccc3C)CC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C24H29N3O5S/c1-14-6-5-7-15(2)22(14)26-24(29)18-8-10-27(11-9-18)33(30,31)21-13-20-19(12-16(21)3)25-23(28)17(4)32-20/h5-7,12-13,17-18H,8-11H2,1-4H3,(H,25,28)(H,26,29)/t17-/m0/s1
InChIKeyDKIUHRUSIUNSSL-KRWDZBQOSA-N
XLogP3.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 46288883
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93053514
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 46288910
(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
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
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-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N,N-dipropylpiperidine-4-carboxamide
CID 50764833
N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 132767171
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865901
(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697709

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide (CID 92865876) is 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)Nc3c(C)cccc3C)CC1)O[C@@H](C)C(=O)N2.
What is the InChIKey of 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is DKIUHRUSIUNSSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-14-6-5-7-15(2)22(14)26-24(29)18-8-10-27(11-9-18)33(30,31)21-13-20-19(12-16(21)3)25-23(28)17(4)32-20/h5-7,12-13,17-18H,8-11H2,1-4H3,(H,25,28)(H,26,29)/t17-/m0/s1.
What are the key properties of 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 92865876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).