5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

C21H18N4O4S — CID 66562265

IUPAC5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1
InChIInChI=1S/C21H18N4O4S/c1-13-2-3-15(12-22-13)14-4-7-20-19(10-14)25(8-9-29-20)30(27,28)16-5-6-17-18(11-16)24-21(26)23-17/h2-7,10-12H,8-9H2,1H3,(H2,23,24,26)
InChIKeyDUWHPWZTWBIFRP-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.81
Rot. Bonds3

About 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66562265) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID66562265
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1
InChIInChI=1S/C21H18N4O4S/c1-13-2-3-15(12-22-13)14-4-7-20-19(10-14)25(8-9-29-20)30(27,28)16-5-6-17-18(11-16)24-21(26)23-17/h2-7,10-12H,8-9H2,1H3,(H2,23,24,26)
InChIKeyDUWHPWZTWBIFRP-UHFFFAOYSA-N
XLogP2.81
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 66562265) is 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1.
What is the InChIKey of 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DUWHPWZTWBIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-2-3-15(12-22-13)14-4-7-20-19(10-14)25(8-9-29-20)30(27,28)16-5-6-17-18(11-16)24-21(26)23-17/h2-7,10-12H,8-9H2,1H3,(H2,23,24,26).
What are the key properties of 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 422.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66562265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).