N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide

C21H25NO3S — CID 139007343

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESCc1ccc(C(C)N(C)S(=O)(=O)C2=Cc3ccccc3OCC2)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-15-9-10-20(16(2)13-15)17(3)22(4)26(23,24)19-11-12-25-21-8-6-5-7-18(21)14-19/h5-10,13-14,17H,11-12H2,1-4H3
InChIKeySNBXSYICBVLUGJ-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.45
Rot. Bonds4

About N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide

N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide (PubChem CID 139007343) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide
PubChem CID139007343
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESCc1ccc(C(C)N(C)S(=O)(=O)C2=Cc3ccccc3OCC2)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-15-9-10-20(16(2)13-15)17(3)22(4)26(23,24)19-11-12-25-21-8-6-5-7-18(21)14-19/h5-10,13-14,17H,11-12H2,1-4H3
InChIKeySNBXSYICBVLUGJ-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
CID 75480847
N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167976523
3-(3,4-dimethylphenyl)sulfonyl-2H-chromene
CID 138663606
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167896624
2-bromo-N,4-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 60732273
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine
CID 82527484
7-(2,4-dimethylphenyl)-2,3-dihydrochromen-4-one
CID 169422650
5-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429922
2,3-dihydro-1-benzoxepine-4-carbaldehyde
CID 18185267
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30252272
2,4-dimethyl-1-[1-(2-methylphenyl)ethyl]benzene
CID 54473191
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide (CID 139007343) is N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide is Cc1ccc(C(C)N(C)S(=O)(=O)C2=Cc3ccccc3OCC2)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The InChIKey is SNBXSYICBVLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-9-10-20(16(2)13-15)17(3)22(4)26(23,24)19-11-12-25-21-8-6-5-7-18(21)14-19/h5-10,13-14,17H,11-12H2,1-4H3.
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide?
N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide has a molecular weight of 371.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-N-methyl-2,3-dihydro-1-benzoxepine-4-sulfonamide is sourced from PubChem (CID 139007343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).