(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one

C21H23N3O6S — CID 95067489

IUPAC(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)CC1
InChIInChI=1S/C21H23N3O6S/c1-14-20(25)22-17-13-15(7-8-19(17)30-14)31(27,28)24-11-9-23(10-12-24)21(26)16-5-3-4-6-18(16)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyDHAIZUOYTJFLJJ-AWEZNQCLSA-N
MW445.50 g/mol
LogP1.56
Rot. Bonds4

About (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067489) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID95067489
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)CC1
InChIInChI=1S/C21H23N3O6S/c1-14-20(25)22-17-13-15(7-8-19(17)30-14)31(27,28)24-11-9-23(10-12-24)21(26)16-5-3-4-6-18(16)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyDHAIZUOYTJFLJJ-AWEZNQCLSA-N
XLogP1.56
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067543
N-(5-chloro-2-methoxyphenyl)-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92870990
6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064989
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025
N-(3,4-dimethylphenyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carboxamide
CID 46329396
(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067487
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 53112737
(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 95067489) is (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)CC1.
What is the InChIKey of (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DHAIZUOYTJFLJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14-20(25)22-17-13-15(7-8-19(17)30-14)31(27,28)24-11-9-23(10-12-24)21(26)16-5-3-4-6-18(16)29-2/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 445.50 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).