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

C21H22ClN3O6S — CID 95067487

IUPAC(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIInChI=1S/C21H22ClN3O6S/c1-14-21(27)23-18-12-17(6-7-19(18)31-14)32(28,29)25-10-8-24(9-11-25)20(26)13-30-16-4-2-15(22)3-5-16/h2-7,12,14H,8-11,13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyWQDMQNQYSOSBFB-AWEZNQCLSA-N
MW479.94 g/mol
LogP1.97
Rot. Bonds5

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

(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067487) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID95067487
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIInChI=1S/C21H22ClN3O6S/c1-14-21(27)23-18-12-17(6-7-19(18)31-14)32(28,29)25-10-8-24(9-11-25)20(26)13-30-16-4-2-15(22)3-5-16/h2-7,12,14H,8-11,13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyWQDMQNQYSOSBFB-AWEZNQCLSA-N
XLogP1.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
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-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
N-(5-chloro-2-methoxyphenyl)-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92870990
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
(2R)-7-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067246
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 95067487) is (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)cc2NC1=O.
What is the InChIKey of (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WQDMQNQYSOSBFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-14-21(27)23-18-12-17(6-7-19(18)31-14)32(28,29)25-10-8-24(9-11-25)20(26)13-30-16-4-2-15(22)3-5-16/h2-7,12,14H,8-11,13H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 479.94 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).