2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide

C19H17ClN2O7S2 — CID 10814743

IUPAC2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C2(Cc3ccc4c(c3)OCO4)OCCO2)c1Cl
InChIInChI=1S/C19H17ClN2O7S2/c1-11-16(20)18(29-21-11)22-31(23,24)15-4-7-30-17(15)19(27-5-6-28-19)9-12-2-3-13-14(8-12)26-10-25-13/h2-4,7-8,22H,5-6,9-10H2,1H3
InChIKeyGPXLRTHWGLZAPY-UHFFFAOYSA-N
MW484.94 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide

2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (PubChem CID 10814743) has the molecular formula C19H17ClN2O7S2 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
PubChem CID10814743
Molecular FormulaC19H17ClN2O7S2
Molecular Weight484.94 g/mol
Exact Mass484.02
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C2(Cc3ccc4c(c3)OCO4)OCCO2)c1Cl
InChIInChI=1S/C19H17ClN2O7S2/c1-11-16(20)18(29-21-11)22-31(23,24)15-4-7-30-17(15)19(27-5-6-28-19)9-12-2-3-13-14(8-12)26-10-25-13/h2-4,7-8,22H,5-6,9-10H2,1H3
InChIKeyGPXLRTHWGLZAPY-UHFFFAOYSA-N
XLogP3.67
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (CID 10814743) is 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2ccsc2C2(Cc3ccc4c(c3)OCO4)OCCO2)c1Cl.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is GPXLRTHWGLZAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O7S2/c1-11-16(20)18(29-21-11)22-31(23,24)15-4-7-30-17(15)19(27-5-6-28-19)9-12-2-3-13-14(8-12)26-10-25-13/h2-4,7-8,22H,5-6,9-10H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 484.94 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 10814743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).