N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C18H21F3N4O3S — CID 26931166

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H21F3N4O3S/c19-18(20,21)16-9-12-24(23-16)13-17(26)22-14-5-7-15(8-6-14)29(27,28)25-10-3-1-2-4-11-25/h5-9,12H,1-4,10-11,13H2,(H,22,26)
InChIKeyGYYWSBMJEGTGRH-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.11
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 26931166) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID26931166
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H21F3N4O3S/c19-18(20,21)16-9-12-24(23-16)13-17(26)22-14-5-7-15(8-6-14)29(27,28)25-10-3-1-2-4-11-25/h5-9,12H,1-4,10-11,13H2,(H,22,26)
InChIKeyGYYWSBMJEGTGRH-UHFFFAOYSA-N
XLogP3.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26265747
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 51075276
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7819713
N-(4-phenoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2505978
N,N-dimethyl-4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzamide
CID 38107131
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
N-(4-morpholin-4-ylsulfonylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521582
N-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 32604372
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55810725
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19519155
N-(2,3,4,5,6-pentafluorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530808

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 26931166) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is GYYWSBMJEGTGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c19-18(20,21)16-9-12-24(23-16)13-17(26)22-14-5-7-15(8-6-14)29(27,28)25-10-3-1-2-4-11-25/h5-9,12H,1-4,10-11,13H2,(H,22,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 430.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 26931166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).