N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C20H19N3O5S — CID 99876076

IUPACN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=S(=O)(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C20H19N3O5S/c24-29(25,17-5-6-18-14(9-17)7-8-26-18)22-15-10-21-23(11-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,9-11,16,22H,7-8,12-13H2/t16-/m1/s1
InChIKeyFSEDVNPCEWBHTM-MRXNPFEDSA-N
MW413.46 g/mol
LogP2.46
Rot. Bonds5

About N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 99876076) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID99876076
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=S(=O)(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C20H19N3O5S/c24-29(25,17-5-6-18-14(9-17)7-8-26-18)22-15-10-21-23(11-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,9-11,16,22H,7-8,12-13H2/t16-/m1/s1
InChIKeyFSEDVNPCEWBHTM-MRXNPFEDSA-N
XLogP2.46
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
CID 73168362
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 129356517
(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide
CID 90622817
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31913122
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004
(2R)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 99883242
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90622715
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
CID 99875998
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 99876076) is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is O=S(=O)(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is FSEDVNPCEWBHTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-29(25,17-5-6-18-14(9-17)7-8-26-18)22-15-10-21-23(11-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,9-11,16,22H,7-8,12-13H2/t16-/m1/s1.
What are the key properties of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 413.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 99876076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).