N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide

C21H22N4O6S — CID 45354452

IUPACN-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1
InChIInChI=1S/C21H22N4O6S/c1-13-21(32(28,29)24(3)10-16-5-4-8-30-16)14(2)25(23-13)11-18(26)15-6-7-19-17(9-15)22-20(27)12-31-19/h4-9H,10-12H2,1-3H3,(H,22,27)
InChIKeyIEYOTXDXTKYXIZ-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.13
Rot. Bonds7

About N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide

N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide (PubChem CID 45354452) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide
PubChem CID45354452
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide
SMILESCc1nn(CC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1
InChIInChI=1S/C21H22N4O6S/c1-13-21(32(28,29)24(3)10-16-5-4-8-30-16)14(2)25(23-13)11-18(26)15-6-7-19-17(9-15)22-20(27)12-31-19/h4-9H,10-12H2,1-3H3,(H,22,27)
InChIKeyIEYOTXDXTKYXIZ-UHFFFAOYSA-N
XLogP2.13
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide (CID 45354452) is N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide is Cc1nn(CC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide?
The InChIKey is IEYOTXDXTKYXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13-21(32(28,29)24(3)10-16-5-4-8-30-16)14(2)25(23-13)11-18(26)15-6-7-19-17(9-15)22-20(27)12-31-19/h4-9H,10-12H2,1-3H3,(H,22,27).
What are the key properties of N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide?
N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide has a molecular weight of 458.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N,3,5-trimethyl-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 45354452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).