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

C13H18N2O5S — CID 110758981

IUPACN-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H18N2O5S/c1-15-11-8-10(4-5-12(11)20-9-13(15)16)21(17,18)14-6-3-7-19-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyQEZORPMLJFTHFK-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.36
Rot. Bonds6

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

N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 110758981) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID110758981
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H18N2O5S/c1-15-11-8-10(4-5-12(11)20-9-13(15)16)21(17,18)14-6-3-7-19-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyQEZORPMLJFTHFK-UHFFFAOYSA-N
XLogP0.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
CID 95969900
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
N-(2-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110759012
N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110758990
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783605
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
4-methoxy-N-(3-methoxypropyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30393955
6-(1,3-benzodioxol-5-ylmethylsulfonyl)-4-methyl-1,4-benzoxazin-3-one
CID 158142505
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
1-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46970772

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 110758981) is N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide is COCCCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is QEZORPMLJFTHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15-11-8-10(4-5-12(11)20-9-13(15)16)21(17,18)14-6-3-7-19-2/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 314.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 110758981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).