(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one

C15H20N2O4S — CID 124854790

IUPAC(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2cc(S(=O)(=O)N3CCCCCC3)ccc2NC1=O
InChIInChI=1S/C15H20N2O4S/c1-11-15(18)16-13-7-6-12(10-14(13)21-11)22(19,20)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyXWCBTAYSDLXSIP-NSHDSACASA-N
MW324.40 g/mol
LogP1.97
Rot. Bonds2

About (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 124854790) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID124854790
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2cc(S(=O)(=O)N3CCCCCC3)ccc2NC1=O
InChIInChI=1S/C15H20N2O4S/c1-11-15(18)16-13-7-6-12(10-14(13)21-11)22(19,20)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyXWCBTAYSDLXSIP-NSHDSACASA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 124853473
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43014031
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124842502
2-methyl-6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098781
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
3-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-1,3-dihydroindol-2-one
CID 20927230
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329347

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 124854790) is (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2cc(S(=O)(=O)N3CCCCCC3)ccc2NC1=O.
What is the InChIKey of (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XWCBTAYSDLXSIP-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11-15(18)16-13-7-6-12(10-14(13)21-11)22(19,20)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 324.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 124854790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).