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

C22H24ClN3O5S — CID 46329347

IUPACN-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)O3)C1
InChIInChI=1S/C22H24ClN3O5S/c1-13-17(23)6-3-7-18(13)24-22(28)15-5-4-10-26(12-15)32(29,30)16-8-9-20-19(11-16)25-21(27)14(2)31-20/h3,6-9,11,14-15H,4-5,10,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyAKMDBVORLDQRGE-UHFFFAOYSA-N
MW477.97 g/mol
LogP3.41
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 46329347) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID46329347
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC NameN-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)O3)C1
InChIInChI=1S/C22H24ClN3O5S/c1-13-17(23)6-3-7-18(13)24-22(28)15-5-4-10-26(12-15)32(29,30)16-8-9-20-19(11-16)25-21(27)14(2)31-20/h3,6-9,11,14-15H,4-5,10,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyAKMDBVORLDQRGE-UHFFFAOYSA-N
XLogP3.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068502
(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 93043372
(2R)-N-(3-chloro-2-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 92889823
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
(3R)-N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1081678
N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068584
(3R)-N-(3-chloro-2-methylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 124553488
(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93043381
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 50764825
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (CID 46329347) is N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)O3)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is AKMDBVORLDQRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-13-17(23)6-3-7-18(13)24-22(28)15-5-4-10-26(12-15)32(29,30)16-8-9-20-19(11-16)25-21(27)14(2)31-20/h3,6-9,11,14-15H,4-5,10,12H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46329347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).