N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide

C21H20N4O4S — CID 167189181

IUPACN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)C3CC3c3ccccc3)c12
InChIInChI=1S/C21H20N4O4S/c1-28-17-10-14(13-25-9-5-8-22-25)11-18-20(17)21(23-29-18)24-30(26,27)19-12-16(19)15-6-3-2-4-7-15/h2-11,16,19H,12-13H2,1H3,(H,23,24)
InChIKeyVZKPGFKWZFNFOM-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.38
Rot. Bonds7

About N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide (PubChem CID 167189181) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide
PubChem CID167189181
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)C3CC3c3ccccc3)c12
InChIInChI=1S/C21H20N4O4S/c1-28-17-10-14(13-25-9-5-8-22-25)11-18-20(17)21(23-29-18)24-30(26,27)19-12-16(19)15-6-3-2-4-7-15/h2-11,16,19H,12-13H2,1H3,(H,23,24)
InChIKeyVZKPGFKWZFNFOM-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide?
The IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide (CID 167189181) is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)C3CC3c3ccccc3)c12.
What is the InChIKey of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide?
The InChIKey is VZKPGFKWZFNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-28-17-10-14(13-25-9-5-8-22-25)11-18-20(17)21(23-29-18)24-30(26,27)19-12-16(19)15-6-3-2-4-7-15/h2-11,16,19H,12-13H2,1H3,(H,23,24).
What are the key properties of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide?
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide has a molecular weight of 424.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2-phenylcyclopropane-1-sulfonamide is sourced from PubChem (CID 167189181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).