2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide

C20H18F2N4O5S — CID 167906832

IUPAC2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(S(=O)(=O)NCC(NC(=O)c2ccc3c(c2)OC(F)(F)O3)c2ccccc2)cn1
InChIInChI=1S/C20H18F2N4O5S/c1-26-12-15(10-23-26)32(28,29)24-11-16(13-5-3-2-4-6-13)25-19(27)14-7-8-17-18(9-14)31-20(21,22)30-17/h2-10,12,16,24H,11H2,1H3,(H,25,27)
InChIKeyIMQNZCOKQDSITC-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.19
Rot. Bonds7

About 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 167906832) has the molecular formula C20H18F2N4O5S and a molecular weight of 464.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID167906832
Molecular FormulaC20H18F2N4O5S
Molecular Weight464.45 g/mol
Exact Mass464.10
IUPAC Name2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(S(=O)(=O)NCC(NC(=O)c2ccc3c(c2)OC(F)(F)O3)c2ccccc2)cn1
InChIInChI=1S/C20H18F2N4O5S/c1-26-12-15(10-23-26)32(28,29)24-11-16(13-5-3-2-4-6-13)25-19(27)14-7-8-17-18(9-14)31-20(21,22)30-17/h2-10,12,16,24H,11H2,1H3,(H,25,27)
InChIKeyIMQNZCOKQDSITC-UHFFFAOYSA-N
XLogP2.19
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide (CID 167906832) is 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide is Cn1cc(S(=O)(=O)NCC(NC(=O)c2ccc3c(c2)OC(F)(F)O3)c2ccccc2)cn1.
What is the InChIKey of 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IMQNZCOKQDSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O5S/c1-26-12-15(10-23-26)32(28,29)24-11-16(13-5-3-2-4-6-13)25-19(27)14-7-8-17-18(9-14)31-20(21,22)30-17/h2-10,12,16,24H,11H2,1H3,(H,25,27).
What are the key properties of 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 167906832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).