(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C14H19N3O6S2 — CID 124853473

IUPAC(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2cc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)ccc2NC1=O
InChIInChI=1S/C14H19N3O6S2/c1-10-14(18)15-12-4-3-11(9-13(12)23-10)25(21,22)17-7-5-16(6-8-17)24(2,19)20/h3-4,9-10H,5-8H2,1-2H3,(H,15,18)/t10-/m0/s1
InChIKeyVXZVPCOJSFVMCZ-JTQLQIEISA-N
MW389.46 g/mol
LogP-0.33
Rot. Bonds3

About (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 124853473) has the molecular formula C14H19N3O6S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID124853473
Molecular FormulaC14H19N3O6S2
Molecular Weight389.46 g/mol
Exact Mass389.07
IUPAC Name(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2cc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)ccc2NC1=O
InChIInChI=1S/C14H19N3O6S2/c1-10-14(18)15-12-4-3-11(9-13(12)23-10)25(21,22)17-7-5-16(6-8-17)24(2,19)20/h3-4,9-10H,5-8H2,1-2H3,(H,15,18)/t10-/m0/s1
InChIKeyVXZVPCOJSFVMCZ-JTQLQIEISA-N
XLogP-0.33
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
N-(3,4-dimethylphenyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carboxamide
CID 46329396
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025
(2R)-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124853126
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
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-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064989
(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124842502
(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 124853473) is (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2cc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)ccc2NC1=O.
What is the InChIKey of (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is VXZVPCOJSFVMCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O6S2/c1-10-14(18)15-12-4-3-11(9-13(12)23-10)25(21,22)17-7-5-16(6-8-17)24(2,19)20/h3-4,9-10H,5-8H2,1-2H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 389.46 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 124853473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).