6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide

C22H23N3O4S — CID 2161417

IUPAC6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)nc1
InChIInChI=1S/C22H23N3O4S/c1-2-25(17-8-4-3-5-9-17)30(26,27)19-12-13-22(24-15-19)23-14-18-16-28-20-10-6-7-11-21(20)29-18/h3-13,15,18H,2,14,16H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyBAEWUJRANKALKZ-SFHVURJKSA-N
MW425.51 g/mol
LogP3.55
Rot. Bonds7

About 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide

6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide (PubChem CID 2161417) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
PubChem CID2161417
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)nc1
InChIInChI=1S/C22H23N3O4S/c1-2-25(17-8-4-3-5-9-17)30(26,27)19-12-13-22(24-15-19)23-14-18-16-28-20-10-6-7-11-21(20)29-18/h3-13,15,18H,2,14,16H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyBAEWUJRANKALKZ-SFHVURJKSA-N
XLogP3.55
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 2998477
N-ethyl-6-[(4-methylmorpholin-2-yl)methylamino]-N-phenylpyridine-3-sulfonamide
CID 133280991
6-[2-(1,3-benzodioxol-5-yl)ethylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 17490524
6-(cyclohexylamino)-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 5268373
N-ethyl-6-(2-methoxyethylamino)-N-phenylpyridine-3-sulfonamide
CID 9196231
N-ethyl-N-phenyl-6-(thiophen-2-ylmethylamino)pyridine-3-sulfonamide
CID 9111880
N-ethyl-N-phenyl-6-(pyridin-4-ylamino)pyridine-3-sulfonamide
CID 5268351
6-(4-chloro-2-methylanilino)-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 5268362
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
N-ethyl-6-[2-(4-methoxyphenyl)ethylamino]-N-phenylpyridine-3-sulfonamide
CID 9281334
6-[(3-ethoxyphenyl)methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 55828070
N-ethyl-6-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]-N-phenylpyridine-3-sulfonamide
CID 60570272

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide (CID 2161417) is 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)nc1.
What is the InChIKey of 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is BAEWUJRANKALKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-25(17-8-4-3-5-9-17)30(26,27)19-12-13-22(24-15-19)23-14-18-16-28-20-10-6-7-11-21(20)29-18/h3-13,15,18H,2,14,16H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 425.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 2161417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).