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

C23H27N3O6S — CID 95067595

IUPAC(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4cccc(OC)c4)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O6S/c1-3-20-23(28)24-19-15-18(7-8-21(19)32-20)33(29,30)26-11-9-25(10-12-26)22(27)14-16-5-4-6-17(13-16)31-2/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyBNZFALCVSISURR-FQEVSTJZSA-N
MW473.55 g/mol
LogP1.88
Rot. Bonds6

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

(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067595) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID95067595
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4cccc(OC)c4)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O6S/c1-3-20-23(28)24-19-15-18(7-8-21(19)32-20)33(29,30)26-11-9-25(10-12-26)22(27)14-16-5-4-6-17(13-16)31-2/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyBNZFALCVSISURR-FQEVSTJZSA-N
XLogP1.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067543
(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067640
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 95067540
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
(2S)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067623
(2R)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622
(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067560
2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95067595) is (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4cccc(OC)c4)CC3)cc2NC1=O.
What is the InChIKey of (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BNZFALCVSISURR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-3-20-23(28)24-19-15-18(7-8-21(19)32-20)33(29,30)26-11-9-25(10-12-26)22(27)14-16-5-4-6-17(13-16)31-2/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 473.55 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).