2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide

C12H11ClN2O4S2 — CID 43427503

IUPAC2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cnc(Cl)s1
InChIInChI=1S/C12H11ClN2O4S2/c13-12-14-7-11(20-12)21(16,17)15-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6-7,15H,1,4-5H2
InChIKeyOPOSRLFKKAZVSI-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.76
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide (PubChem CID 43427503) has the molecular formula C12H11ClN2O4S2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide
PubChem CID43427503
Molecular FormulaC12H11ClN2O4S2
Molecular Weight346.82 g/mol
Exact Mass345.98
IUPAC Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cnc(Cl)s1
InChIInChI=1S/C12H11ClN2O4S2/c13-12-14-7-11(20-12)21(16,17)15-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6-7,15H,1,4-5H2
InChIKeyOPOSRLFKKAZVSI-UHFFFAOYSA-N
XLogP2.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide (CID 43427503) is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide is O=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cnc(Cl)s1.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide?
The InChIKey is OPOSRLFKKAZVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S2/c13-12-14-7-11(20-12)21(16,17)15-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6-7,15H,1,4-5H2.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide?
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide has a molecular weight of 346.82 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 43427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).