N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide

C21H20N2O4S — CID 167976523

IUPACN-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESCc1coc(-c2ccc(C)c(NS(=O)(=O)C3=Cc4ccccc4OCC3)c2)n1
InChIInChI=1S/C21H20N2O4S/c1-14-7-8-17(21-22-15(2)13-27-21)12-19(14)23-28(24,25)18-9-10-26-20-6-4-3-5-16(20)11-18/h3-8,11-13,23H,9-10H2,1-2H3
InChIKeyRQSURKZBFJDMNC-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.52
Rot. Bonds4

About N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide

N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide (PubChem CID 167976523) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
PubChem CID167976523
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESCc1coc(-c2ccc(C)c(NS(=O)(=O)C3=Cc4ccccc4OCC3)c2)n1
InChIInChI=1S/C21H20N2O4S/c1-14-7-8-17(21-22-15(2)13-27-21)12-19(14)23-28(24,25)18-9-10-26-20-6-4-3-5-16(20)11-18/h3-8,11-13,23H,9-10H2,1-2H3
InChIKeyRQSURKZBFJDMNC-UHFFFAOYSA-N
XLogP4.52
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167896624
2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
CID 75480847
N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 139007343
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167944528
3-(3,4-dimethylphenyl)sulfonyl-2H-chromene
CID 138663606
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 1364400
4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
CID 122029926
N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166219072
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2H-chromene-3-sulfonamide
CID 91662468
N-(5-bromo-2-methylphenyl)-4-phenylbenzenesulfonamide
CID 4677884
2-(2-methoxyethylamino)-N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]acetamide;hydrochloride
CID 119817439
5-cyclopropyl-N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-1H-pyrazole-3-carboxamide
CID 166219078

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The IUPAC name of N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide (CID 167976523) is N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide.
What is the SMILES notation for N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The canonical SMILES for N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide is Cc1coc(-c2ccc(C)c(NS(=O)(=O)C3=Cc4ccccc4OCC3)c2)n1.
What is the InChIKey of N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The InChIKey is RQSURKZBFJDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-7-8-17(21-22-15(2)13-27-21)12-19(14)23-28(24,25)18-9-10-26-20-6-4-3-5-16(20)11-18/h3-8,11-13,23H,9-10H2,1-2H3.
What are the key properties of N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide is sourced from PubChem (CID 167976523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).