N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide

C25H27NO4S — CID 56728502

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C25H27NO4S/c1-18-9-12-25(19(2)15-18)31(27,28)26-22(16-20-7-4-3-5-8-20)21-10-11-23-24(17-21)30-14-6-13-29-23/h3-5,7-12,15,17,22,26H,6,13-14,16H2,1-2H3
InChIKeyWTLNDDJBBNLNFN-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.73
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 56728502) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
PubChem CID56728502
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C25H27NO4S/c1-18-9-12-25(19(2)15-18)31(27,28)26-22(16-20-7-4-3-5-8-20)21-10-11-23-24(17-21)30-14-6-13-29-23/h3-5,7-12,15,17,22,26H,6,13-14,16H2,1-2H3
InChIKeyWTLNDDJBBNLNFN-UHFFFAOYSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
CID 56728493
5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
CID 56728526
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728594
N-benzhydryl-2,4-dimethylbenzenesulfonamide
CID 19681706
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
2,4-dimethyl-N-[1-phenyl-2-(triazol-2-yl)ethyl]benzenesulfonamide
CID 121176514
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 133230316
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide (CID 56728502) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is WTLNDDJBBNLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-18-9-12-25(19(2)15-18)31(27,28)26-22(16-20-7-4-3-5-8-20)21-10-11-23-24(17-21)30-14-6-13-29-23/h3-5,7-12,15,17,22,26H,6,13-14,16H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 437.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 56728502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).