N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide

C21H17NO3S — CID 169373402

IUPACN-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)Oc2ccccc2C=C3)cc1
InChIInChI=1S/C21H17NO3S/c1-15-6-12-19(13-7-15)26(23,24)22-18-11-10-17-9-8-16-4-2-3-5-20(16)25-21(17)14-18/h2-14,22H,1H3
InChIKeyIKSMWTKKSQCWPX-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.07
Rot. Bonds3

About N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide

N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide (PubChem CID 169373402) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide
PubChem CID169373402
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC NameN-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)Oc2ccccc2C=C3)cc1
InChIInChI=1S/C21H17NO3S/c1-15-6-12-19(13-7-15)26(23,24)22-18-11-10-17-9-8-16-4-2-3-5-20(16)25-21(17)14-18/h2-14,22H,1H3
InChIKeyIKSMWTKKSQCWPX-UHFFFAOYSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-[3-(dimethylamino)-4-methylphenyl]-4-methylbenzenesulfonamide
CID 169371894
4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide
CID 54015900
N-(3-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
CID 25037271
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
2,3,5,6-tetramethyl-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 22772989
4-methyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 10425832
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methylbenzenesulfonamide
CID 16809487
4-methyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110504134
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090

Frequently Asked Questions

What is the IUPAC name of N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide?
The IUPAC name of N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide (CID 169373402) is N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)Oc2ccccc2C=C3)cc1.
What is the InChIKey of N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide?
The InChIKey is IKSMWTKKSQCWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-15-6-12-19(13-7-15)26(23,24)22-18-11-10-17-9-8-16-4-2-3-5-20(16)25-21(17)14-18/h2-14,22H,1H3.
What are the key properties of N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide?
N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[b][1]benzoxepin-2-yl-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).