2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide

C18H12ClF2N5O2S — CID 155485783

IUPAC2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide
SMILESN#Cc1cnn(-c2ccc(NC(=O)Cc3cc(F)c(F)cc3Cl)cc2S(N)=O)c1
InChIInChI=1S/C18H12ClF2N5O2S/c19-13-6-15(21)14(20)3-11(13)4-18(27)25-12-1-2-16(17(5-12)29(23)28)26-9-10(7-22)8-24-26/h1-3,5-6,8-9H,4,23H2,(H,25,27)
InChIKeyYBDOTMFEAIPFTA-UHFFFAOYSA-N
MW435.84 g/mol
LogP2.84
Rot. Bonds5

About 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide

2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide (PubChem CID 155485783) has the molecular formula C18H12ClF2N5O2S and a molecular weight of 435.84 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide
PubChem CID155485783
Molecular FormulaC18H12ClF2N5O2S
Molecular Weight435.84 g/mol
Exact Mass435.04
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide
SMILESN#Cc1cnn(-c2ccc(NC(=O)Cc3cc(F)c(F)cc3Cl)cc2S(N)=O)c1
InChIInChI=1S/C18H12ClF2N5O2S/c19-13-6-15(21)14(20)3-11(13)4-18(27)25-12-1-2-16(17(5-12)29(23)28)26-9-10(7-22)8-24-26/h1-3,5-6,8-9H,4,23H2,(H,25,27)
InChIKeyYBDOTMFEAIPFTA-UHFFFAOYSA-N
XLogP2.84
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(3,4-difluorophenyl)acetamide
CID 155485807
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(4-fluorophenyl)acetamide
CID 155063461
2-(2-chloro-5-fluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)phenyl]acetamide
CID 155063465
2-(2-chlorophenyl)-N-[3-sulfinamoyl-4-[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]phenyl]acetamide
CID 155063475
N-[4-(4-cyanopyrazol-1-yl)phenyl]-2-(2,5-dichlorophenyl)acetamide
CID 155063425
N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 155485703
2-(3-chloro-4-pyridinyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfamoylphenyl]acetamide;N-[4-(4-cyanopyrazol-1-yl)-3-sulfamoylphenyl]-2-[4-(difluoromethyl)phenyl]acetamide
CID 161261892
5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
CID 163968896
1-(2,5-dichlorophenyl)pyrazole-4-carbonitrile
CID 82292110
5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate
CID 163848517
2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide
CID 155485786
1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-cyanophenyl)urea
CID 86895938

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide (CID 155485783) is 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide is N#Cc1cnn(-c2ccc(NC(=O)Cc3cc(F)c(F)cc3Cl)cc2S(N)=O)c1.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide?
The InChIKey is YBDOTMFEAIPFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2S/c19-13-6-15(21)14(20)3-11(13)4-18(27)25-12-1-2-16(17(5-12)29(23)28)26-9-10(7-22)8-24-26/h1-3,5-6,8-9H,4,23H2,(H,25,27).
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide?
2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide has a molecular weight of 435.84 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide is sourced from PubChem (CID 155485783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).