N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide

C18H15ClF2N4OS — CID 172630073

IUPACN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide
SMILESCn1cc(-c2cc(NC(=O)C(F)(F)c3ccccc3Cl)cc(SN)c2)cn1
InChIInChI=1S/C18H15ClF2N4OS/c1-25-10-12(9-23-25)11-6-13(8-14(7-11)27-22)24-17(26)18(20,21)15-4-2-3-5-16(15)19/h2-10H,22H2,1H3,(H,24,26)
InChIKeyPDEUVRFAXZNGIZ-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.44
Rot. Bonds5

About N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide

N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide (PubChem CID 172630073) has the molecular formula C18H15ClF2N4OS and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide
PubChem CID172630073
Molecular FormulaC18H15ClF2N4OS
Molecular Weight408.86 g/mol
Exact Mass408.06
IUPAC NameN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide
SMILESCn1cc(-c2cc(NC(=O)C(F)(F)c3ccccc3Cl)cc(SN)c2)cn1
InChIInChI=1S/C18H15ClF2N4OS/c1-25-10-12(9-23-25)11-6-13(8-14(7-11)27-22)24-17(26)18(20,21)15-4-2-3-5-16(15)19/h2-10H,22H2,1H3,(H,24,26)
InChIKeyPDEUVRFAXZNGIZ-UHFFFAOYSA-N
XLogP4.44
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 172630069
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide
CID 172630085
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-2-ylacetamide
CID 172630072
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide
CID 172630040
2-(2-chlorophenyl)-N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]acetamide;formamide
CID 172629982
4-chloro-3-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 154348080
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
CID 160612400
4-chloro-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 23649362
N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
CID 110477397
2-(2-chloro-6-fluorophenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 119105107
4-amino-N-[3-(1-methylpyrazol-4-yl)phenyl]butanamide
CID 110479939

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide?
The IUPAC name of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide (CID 172630073) is N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide?
The canonical SMILES for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide is Cn1cc(-c2cc(NC(=O)C(F)(F)c3ccccc3Cl)cc(SN)c2)cn1.
What is the InChIKey of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide?
The InChIKey is PDEUVRFAXZNGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4OS/c1-25-10-12(9-23-25)11-6-13(8-14(7-11)27-22)24-17(26)18(20,21)15-4-2-3-5-16(15)19/h2-10H,22H2,1H3,(H,24,26).
What are the key properties of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide?
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide has a molecular weight of 408.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide is sourced from PubChem (CID 172630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).