methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate

C24H18F4N4O4S — CID 53328042

IUPACmethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C24H18F4N4O4S/c1-3-31-13-16(14-8-10-29-11-9-14)23(30-31)21-18(27)6-7-19(22(21)28)32(24(33)36-2)37(34,35)20-12-15(25)4-5-17(20)26/h4-13H,3H2,1-2H3
InChIKeyPANKBDMHHVTHSK-UHFFFAOYSA-N
MW534.49 g/mol
LogP5.15
Rot. Bonds6

About methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate

methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate (PubChem CID 53328042) has the molecular formula C24H18F4N4O4S and a molecular weight of 534.49 g/mol. Its IUPAC name is methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate
PubChem CID53328042
Molecular FormulaC24H18F4N4O4S
Molecular Weight534.49 g/mol
Exact Mass534.10
IUPAC Namemethyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C24H18F4N4O4S/c1-3-31-13-16(14-8-10-29-11-9-14)23(30-31)21-18(27)6-7-19(22(21)28)32(24(33)36-2)37(34,35)20-12-15(25)4-5-17(20)26/h4-13H,3H2,1-2H3
InChIKeyPANKBDMHHVTHSK-UHFFFAOYSA-N
XLogP5.15
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
The IUPAC name of methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate (CID 53328042) is methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate.
What is the SMILES notation for methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
The canonical SMILES for methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
The InChIKey is PANKBDMHHVTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O4S/c1-3-31-13-16(14-8-10-29-11-9-14)23(30-31)21-18(27)6-7-19(22(21)28)32(24(33)36-2)37(34,35)20-12-15(25)4-5-17(20)26/h4-13H,3H2,1-2H3.
What are the key properties of methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate?
methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate has a molecular weight of 534.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,5-difluorophenyl)sulfonyl-N-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]carbamate is sourced from PubChem (CID 53328042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).