N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C20H20N2O4S2 — CID 121123947

IUPACN-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1nc(-c2ccccc2)sc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O4S2/c1-14-19(27-20(22-14)15-6-3-2-4-7-15)13-21-28(23,24)16-8-9-17-18(12-16)26-11-5-10-25-17/h2-4,6-9,12,21H,5,10-11,13H2,1H3
InChIKeyXFUQOFMIRDXNTN-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.76
Rot. Bonds5

About N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 121123947) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID121123947
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1nc(-c2ccccc2)sc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O4S2/c1-14-19(27-20(22-14)15-6-3-2-4-7-15)13-21-28(23,24)16-8-9-17-18(12-16)26-11-5-10-25-17/h2-4,6-9,12,21H,5,10-11,13H2,1H3
InChIKeyXFUQOFMIRDXNTN-UHFFFAOYSA-N
XLogP3.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121901
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121798
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylbenzenesulfonamide
CID 121121722
3,4-dimethoxy-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121121697
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20965729
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55436363
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122317983
3,4-dimethyl-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122416
3,4-dichloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122441
2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
CID 121121781

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 121123947) is N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1nc(-c2ccccc2)sc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is XFUQOFMIRDXNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-14-19(27-20(22-14)15-6-3-2-4-7-15)13-21-28(23,24)16-8-9-17-18(12-16)26-11-5-10-25-17/h2-4,6-9,12,21H,5,10-11,13H2,1H3.
What are the key properties of N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 121123947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).