N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C26H29N3O4S — CID 46182272

IUPACN-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)N(Cc3ccccc3)c3cccc(N4CCOCC4)c3)ccc21
InChIInChI=1S/C26H29N3O4S/c1-27-12-17-33-26-19-24(10-11-25(26)27)34(30,31)29(20-21-6-3-2-4-7-21)23-9-5-8-22(18-23)28-13-15-32-16-14-28/h2-11,18-19H,12-17,20H2,1H3
InChIKeyHGFQIGSXWNSQHH-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.75
Rot. Bonds6

About N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 46182272) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID46182272
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)N(Cc3ccccc3)c3cccc(N4CCOCC4)c3)ccc21
InChIInChI=1S/C26H29N3O4S/c1-27-12-17-33-26-19-24(10-11-25(26)27)34(30,31)29(20-21-6-3-2-4-7-21)23-9-5-8-22(18-23)28-13-15-32-16-14-28/h2-11,18-19H,12-17,20H2,1H3
InChIKeyHGFQIGSXWNSQHH-UHFFFAOYSA-N
XLogP3.75
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 46182229
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CID 142704800
N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260233
N-benzyl-3-methyl-N-(3-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
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1-acetyl-N-benzyl-N-(3-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 52561459
2-[benzenesulfonyl(benzyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519104
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 71082007
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
4-chloro-N-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 71624432
N-(3-methoxypropyl)-4-methyl-N-(quinolin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 68904020
2-N,7-N-dibenzyl-2-N,7-N-diphenyl-9H-fluorene-2,7-disulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 46182272) is N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN1CCOc2cc(S(=O)(=O)N(Cc3ccccc3)c3cccc(N4CCOCC4)c3)ccc21.
What is the InChIKey of N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is HGFQIGSXWNSQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-27-12-17-33-26-19-24(10-11-25(26)27)34(30,31)29(20-21-6-3-2-4-7-21)23-9-5-8-22(18-23)28-13-15-32-16-14-28/h2-11,18-19H,12-17,20H2,1H3.
What are the key properties of N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 479.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 46182272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).