N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C23H27N3O4S — CID 68904020

IUPACN-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOCCCN(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C23H27N3O4S/c1-25-11-13-30-23-15-20(8-9-22(23)25)31(27,28)26(10-5-12-29-2)17-18-14-19-6-3-4-7-21(19)24-16-18/h3-4,6-9,14-16H,5,10-13,17H2,1-2H3
InChIKeyUBHSQIXADZIDLO-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.29
Rot. Bonds8

About N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 68904020) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID68904020
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOCCCN(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C23H27N3O4S/c1-25-11-13-30-23-15-20(8-9-22(23)25)31(27,28)26(10-5-12-29-2)17-18-14-19-6-3-4-7-21(19)24-16-18/h3-4,6-9,14-16H,5,10-13,17H2,1-2H3
InChIKeyUBHSQIXADZIDLO-UHFFFAOYSA-N
XLogP3.29
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 68904020) is N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is COCCCN(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc2c(c1)OCCN2C.
What is the InChIKey of N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is UBHSQIXADZIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-25-11-13-30-23-15-20(8-9-22(23)25)31(27,28)26(10-5-12-29-2)17-18-14-19-6-3-4-7-21(19)24-16-18/h3-4,6-9,14-16H,5,10-13,17H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 441.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 68904020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).