N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide

C20H20F2N4O4S — CID 20858810

IUPACN-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C20H20F2N4O4S/c1-12-20(13(2)25-24-12)31(28,29)26(15-5-7-16(30-3)8-6-15)11-19(27)23-14-4-9-17(21)18(22)10-14/h4-10H,11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyTWFQRDRNQXHARO-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.15
Rot. Bonds7

About N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide

N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide (PubChem CID 20858810) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide
PubChem CID20858810
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC NameN-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C20H20F2N4O4S/c1-12-20(13(2)25-24-12)31(28,29)26(15-5-7-16(30-3)8-6-15)11-19(27)23-14-4-9-17(21)18(22)10-14/h4-10H,11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyTWFQRDRNQXHARO-UHFFFAOYSA-N
XLogP3.15
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide (CID 20858810) is N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide is COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide?
The InChIKey is TWFQRDRNQXHARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c1-12-20(13(2)25-24-12)31(28,29)26(15-5-7-16(30-3)8-6-15)11-19(27)23-14-4-9-17(21)18(22)10-14/h4-10H,11H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide?
N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide has a molecular weight of 450.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide is sourced from PubChem (CID 20858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).