5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C21H20N4O4S — CID 155411196

IUPAC5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12
InChIInChI=1S/C21H20N4O4S/c1-28-18-8-6-16(15-4-5-15)12-20(18)30(26,27)24-21-17-7-3-14(11-19(17)29-23-21)13-25-10-2-9-22-25/h2-3,6-12,15H,4-5,13H2,1H3,(H,23,24)
InChIKeyNBWXOTSGPVJUCX-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.76
Rot. Bonds7

About 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 155411196) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID155411196
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12
InChIInChI=1S/C21H20N4O4S/c1-28-18-8-6-16(15-4-5-15)12-20(18)30(26,27)24-21-17-7-3-14(11-19(17)29-23-21)13-25-10-2-9-22-25/h2-3,6-12,15H,4-5,13H2,1H3,(H,23,24)
InChIKeyNBWXOTSGPVJUCX-UHFFFAOYSA-N
XLogP3.76
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 155411196) is 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1ccc(C2CC2)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12.
What is the InChIKey of 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is NBWXOTSGPVJUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-28-18-8-6-16(15-4-5-15)12-20(18)30(26,27)24-21-17-7-3-14(11-19(17)29-23-21)13-25-10-2-9-22-25/h2-3,6-12,15H,4-5,13H2,1H3,(H,23,24).
What are the key properties of 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155411196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).