2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide

C16H21N3O5S — CID 110211013

IUPAC2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC1Oc2ccc(S(=O)(=O)NCCC(=O)N3CCCC3)cc2NC1=O
InChIInChI=1S/C16H21N3O5S/c1-11-16(21)18-13-10-12(4-5-14(13)24-11)25(22,23)17-7-6-15(20)19-8-2-3-9-19/h4-5,10-11,17H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyMFBSDSAQQVNKTH-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.70
Rot. Bonds5

About 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide

2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 110211013) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID110211013
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC1Oc2ccc(S(=O)(=O)NCCC(=O)N3CCCC3)cc2NC1=O
InChIInChI=1S/C16H21N3O5S/c1-11-16(21)18-13-10-12(4-5-14(13)24-11)25(22,23)17-7-6-15(20)19-8-2-3-9-19/h4-5,10-11,17H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyMFBSDSAQQVNKTH-UHFFFAOYSA-N
XLogP0.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 100831044
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
2,6-dimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 171133646
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid
CID 42647542
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
(2R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831048

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 110211013) is 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide is CC1Oc2ccc(S(=O)(=O)NCCC(=O)N3CCCC3)cc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is MFBSDSAQQVNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-11-16(21)18-13-10-12(4-5-14(13)24-11)25(22,23)17-7-6-15(20)19-8-2-3-9-19/h4-5,10-11,17H,2-3,6-9H2,1H3,(H,18,21).
What are the key properties of 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide?
2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 367.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 110211013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).