(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C13H18N2O5S — CID 51497441

IUPAC(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2
InChIInChI=1S/C13H18N2O5S/c1-9-13(16)15-11-8-10(4-5-12(11)20-9)21(17,18)14-6-3-7-19-2/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyYKYAQVYQQZTDIF-SECBINFHSA-N
MW314.36 g/mol
LogP0.72
Rot. Bonds6

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

(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 51497441) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID51497441
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2
InChIInChI=1S/C13H18N2O5S/c1-9-13(16)15-11-8-10(4-5-12(11)20-9)21(17,18)14-6-3-7-19-2/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyYKYAQVYQQZTDIF-SECBINFHSA-N
XLogP0.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 110211013
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
CID 82233482
2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962904
(2R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831048
(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831049
(2R)-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124853126
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025
(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 100831044
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783688
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 51497441) is (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is COCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2.
What is the InChIKey of (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is YKYAQVYQQZTDIF-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-13(16)15-11-8-10(4-5-12(11)20-9)21(17,18)14-6-3-7-19-2/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 314.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 51497441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).