4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide

C21H23N3O4S — CID 100702726

IUPAC4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)N[C@H](c3cccnc3)C3CCOCC3)cc2)co1
InChIInChI=1S/C21H23N3O4S/c1-15-23-20(14-28-15)16-4-6-19(7-5-16)29(25,26)24-21(17-8-11-27-12-9-17)18-3-2-10-22-13-18/h2-7,10,13-14,17,21,24H,8-9,11-12H2,1H3/t21-/m0/s1
InChIKeyFWBMEOIRJHNHRF-NRFANRHFSA-N
MW413.50 g/mol
LogP3.49
Rot. Bonds6

About 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide

4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide (PubChem CID 100702726) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
PubChem CID100702726
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)N[C@H](c3cccnc3)C3CCOCC3)cc2)co1
InChIInChI=1S/C21H23N3O4S/c1-15-23-20(14-28-15)16-4-6-19(7-5-16)29(25,26)24-21(17-8-11-27-12-9-17)18-3-2-10-22-13-18/h2-7,10,13-14,17,21,24H,8-9,11-12H2,1H3/t21-/m0/s1
InChIKeyFWBMEOIRJHNHRF-NRFANRHFSA-N
XLogP3.49
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide (CID 100702726) is 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide is Cc1nc(-c2ccc(S(=O)(=O)N[C@H](c3cccnc3)C3CCOCC3)cc2)co1.
What is the InChIKey of 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The InChIKey is FWBMEOIRJHNHRF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-23-20(14-28-15)16-4-6-19(7-5-16)29(25,26)24-21(17-8-11-27-12-9-17)18-3-2-10-22-13-18/h2-7,10,13-14,17,21,24H,8-9,11-12H2,1H3/t21-/m0/s1.
What are the key properties of 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 100702726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).