(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide

C16H21N3O5S — CID 100831044

IUPAC(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESC[C@@H]1Oc2ccc(S(=O)(=O)NCC(=O)N3CCCCC3)cc2NC1=O
InChIInChI=1S/C16H21N3O5S/c1-11-16(21)18-13-9-12(5-6-14(13)24-11)25(22,23)17-10-15(20)19-7-3-2-4-8-19/h5-6,9,11,17H,2-4,7-8,10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyMRKFMKRTMYNXFF-NSHDSACASA-N
MW367.43 g/mol
LogP0.70
Rot. Bonds4

About (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide

(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 100831044) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID100831044
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESC[C@@H]1Oc2ccc(S(=O)(=O)NCC(=O)N3CCCCC3)cc2NC1=O
InChIInChI=1S/C16H21N3O5S/c1-11-16(21)18-13-9-12(5-6-14(13)24-11)25(22,23)17-10-15(20)19-7-3-2-4-8-19/h5-6,9,11,17H,2-4,7-8,10H2,1H3,(H,18,21)/t11-/m0/s1
InChIKeyMRKFMKRTMYNXFF-NSHDSACASA-N
XLogP0.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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 (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 110211013
2,6-dimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 171133646
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
2,6-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 171138562
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
CID 42587865
N-[2-(azepan-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 894307
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 100831044) is (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide is C[C@@H]1Oc2ccc(S(=O)(=O)NCC(=O)N3CCCCC3)cc2NC1=O.
What is the InChIKey of (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is MRKFMKRTMYNXFF-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-11-16(21)18-13-9-12(5-6-14(13)24-11)25(22,23)17-10-15(20)19-7-3-2-4-8-19/h5-6,9,11,17H,2-4,7-8,10H2,1H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 367.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 100831044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).