4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide

C18H15N5O5S2 — CID 72719854

IUPAC4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C18H15N5O5S2/c24-29(25,12-16-15-4-1-2-5-17(15)28-21-16)22-13-6-8-14(9-7-13)30(26,27)23-18-19-10-3-11-20-18/h1-11,22H,12H2,(H,19,20,23)
InChIKeyKJXVWWNLWSTCIQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.36
Rot. Bonds7

About 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide

4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 72719854) has the molecular formula C18H15N5O5S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID72719854
Molecular FormulaC18H15N5O5S2
Molecular Weight445.48 g/mol
Exact Mass445.05
IUPAC Name4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C18H15N5O5S2/c24-29(25,12-16-15-4-1-2-5-17(15)28-21-16)22-13-6-8-14(9-7-13)30(26,27)23-18-19-10-3-11-20-18/h1-11,22H,12H2,(H,19,20,23)
InChIKeyKJXVWWNLWSTCIQ-UHFFFAOYSA-N
XLogP2.36
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
CID 90624464
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
1-(1,2-benzoxazol-3-yl)-N-quinolin-5-ylmethanesulfonamide
CID 90624719
1-(1,2-benzoxazol-3-yl)-N-(3-hydroxyphenyl)methanesulfonamide
CID 90624474
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
1-(1,2-benzoxazol-3-yl)-N-(2-ethoxypyrimidin-5-yl)methanesulfonamide
CID 122302144
N-[2-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenoxy]ethyl]acetamide
CID 90624645
1-(1,2-benzoxazol-3-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 72719857
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
N-(3-acetylphenyl)-1-(1,2-benzoxazol-3-yl)methanesulfonamide
CID 72719846

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide (CID 72719854) is 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(Cc1noc2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is KJXVWWNLWSTCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S2/c24-29(25,12-16-15-4-1-2-5-17(15)28-21-16)22-13-6-8-14(9-7-13)30(26,27)23-18-19-10-3-11-20-18/h1-11,22H,12H2,(H,19,20,23).
What are the key properties of 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 445.48 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 72719854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).