N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

C18H14BrF3N4O2S — CID 155485703

IUPACN-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESNS(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1-n1cc(Br)cn1
InChIInChI=1S/C18H14BrF3N4O2S/c19-12-9-24-26(10-12)15-6-5-13(8-16(15)29(23)28)25-17(27)7-11-3-1-2-4-14(11)18(20,21)22/h1-6,8-10H,7,23H2,(H,25,27)
InChIKeyGNGQXOAOROZXGY-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.82
Rot. Bonds5

About N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 155485703) has the molecular formula C18H14BrF3N4O2S and a molecular weight of 487.30 g/mol. Its IUPAC name is N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID155485703
Molecular FormulaC18H14BrF3N4O2S
Molecular Weight487.30 g/mol
Exact Mass486.00
IUPAC NameN-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESNS(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1-n1cc(Br)cn1
InChIInChI=1S/C18H14BrF3N4O2S/c19-12-9-24-26(10-12)15-6-5-13(8-16(15)29(23)28)25-17(27)7-11-3-1-2-4-14(11)18(20,21)22/h1-6,8-10H,7,23H2,(H,25,27)
InChIKeyGNGQXOAOROZXGY-UHFFFAOYSA-N
XLogP3.82
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-N-[3-sulfinamoyl-4-[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]phenyl]acetamide
CID 155063475
5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
CID 163968896
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(4-fluorophenyl)acetamide
CID 155063461
2-(2-chloro-4,5-difluorophenyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]acetamide
CID 155485783
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(3,4-difluorophenyl)acetamide
CID 155485807
5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate
CID 163848517
2-(2-chlorophenyl)-N-[4-(5-methyl-1-phenylpyrazol-4-yl)-3-sulfinamoylphenyl]acetamide
CID 155063343
3-fluoro-5-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 176505348
N-[2-(4-bromopyrazol-1-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112831209
N-(1-phenylpyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 135315885
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 134003648
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 122141341

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (CID 155485703) is N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is NS(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1-n1cc(Br)cn1.
What is the InChIKey of N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GNGQXOAOROZXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O2S/c19-12-9-24-26(10-12)15-6-5-13(8-16(15)29(23)28)25-17(27)7-11-3-1-2-4-14(11)18(20,21)22/h1-6,8-10H,7,23H2,(H,25,27).
What are the key properties of N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 487.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 155485703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).