4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride

C54H67ClN12O15S3 — CID 167579957

IUPAC4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride
SMILESCOc1cc(Cn2cccn2)cc2onc(N)c12.COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCCO3)c12.COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCCO3)c12.O=S(=O)(Cl)CC1CCCCO1
InChIInChI=1S/2C18H22N4O5S.C12H12N4O2.C6H11ClO3S/c2*1-25-15-9-13(11-22-7-4-6-19-22)10-16-17(15)18(20-27-16)21-28(23,24)12-14-5-2-3-8-26-14;1-17-9-5-8(7-16-4-2-3-14-16)6-10-11(9)12(13)15-18-10;7-11(8,9)5-6-3-1-2-4-10-6/h2*4,6-7,9-10,14H,2-3,5,8,11-12H2,1H3,(H,20,21);2-6H,7H2,1H3,(H2,13,15);6H,1-5H2
InChIKeyHAZXBXQMDZVDIG-UHFFFAOYSA-N
MW1255.85 g/mol
LogP7.57
Rot. Bonds19

About 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride

4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride (PubChem CID 167579957) has the molecular formula C54H67ClN12O15S3 and a molecular weight of 1255.85 g/mol. Its IUPAC name is 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride
PubChem CID167579957
Molecular FormulaC54H67ClN12O15S3
Molecular Weight1255.85 g/mol
Exact Mass1254.37
IUPAC Name4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride
SMILESCOc1cc(Cn2cccn2)cc2onc(N)c12.COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCCO3)c12.COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCCO3)c12.O=S(=O)(Cl)CC1CCCCO1
InChIInChI=1S/2C18H22N4O5S.C12H12N4O2.C6H11ClO3S/c2*1-25-15-9-13(11-22-7-4-6-19-22)10-16-17(15)18(20-27-16)21-28(23,24)12-14-5-2-3-8-26-14;1-17-9-5-8(7-16-4-2-3-14-16)6-10-11(9)12(13)15-18-10;7-11(8,9)5-6-3-1-2-4-10-6/h2*4,6-7,9-10,14H,2-3,5,8,11-12H2,1H3,(H,20,21);2-6H,7H2,1H3,(H2,13,15);6H,1-5H2
InChIKeyHAZXBXQMDZVDIG-UHFFFAOYSA-N
XLogP7.57
TPSA339.43 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.85
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride?
The IUPAC name of 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride (CID 167579957) is 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride.
What is the SMILES notation for 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride?
The canonical SMILES for 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride is COc1cc(Cn2cccn2)cc2onc(N)c12.COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCCO3)c12.COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCCO3)c12.O=S(=O)(Cl)CC1CCCCO1.
What is the InChIKey of 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride?
The InChIKey is HAZXBXQMDZVDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N4O5S.C12H12N4O2.C6H11ClO3S/c2*1-25-15-9-13(11-22-7-4-6-19-22)10-16-17(15)18(20-27-16)21-28(23,24)12-14-5-2-3-8-26-14;1-17-9-5-8(7-16-4-2-3-14-16)6-10-11(9)12(13)15-18-10;7-11(8,9)5-6-3-1-2-4-10-6/h2*4,6-7,9-10,14H,2-3,5,8,11-12H2,1H3,(H,20,21);2-6H,7H2,1H3,(H2,13,15);6H,1-5H2.
What are the key properties of 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride?
4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride has a molecular weight of 1255.85 g/mol, XLogP of 7.57, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-amine;bis(N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-2-yl)methanesulfonamide);oxan-2-ylmethanesulfonyl chloride is sourced from PubChem (CID 167579957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).