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

C14H16N2O4S2 — CID 47017076

IUPACN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1csc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H16N2O4S2/c1-10-9-21-14(16-10)8-15-22(17,18)11-3-4-12-13(7-11)20-6-2-5-19-12/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyOLPFRCWLSPUMRM-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.09
Rot. Bonds4

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

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 47017076) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID47017076
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCc1csc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H16N2O4S2/c1-10-9-21-14(16-10)8-15-22(17,18)11-3-4-12-13(7-11)20-6-2-5-19-12/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyOLPFRCWLSPUMRM-UHFFFAOYSA-N
XLogP2.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110318257
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 49460202
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122317983
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 121123947
3-amino-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61125479
2-hydroxy-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044195
2-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 107089983
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121798
N-[(6-methoxynaphthalen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 46696307

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 47017076) is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1csc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is OLPFRCWLSPUMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-10-9-21-14(16-10)8-15-22(17,18)11-3-4-12-13(7-11)20-6-2-5-19-12/h3-4,7,9,15H,2,5-6,8H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 340.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 47017076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).