N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide

C22H17F8N5O3S — CID 118220847

IUPACN-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide
SMILESO=C(Cc1nn[nH]n1)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H17F8N5O3S/c23-14-5-7-16(8-6-14)39(37,38)19(10-15(11-19)31-18(36)9-17-32-34-35-33-17)12-1-3-13(4-2-12)20(24,21(25,26)27)22(28,29)30/h1-8,15H,9-11H2,(H,31,36)(H,32,33,34,35)
InChIKeyRILKQDQPDIABEI-UHFFFAOYSA-N
MW583.46 g/mol
LogP3.82
Rot. Bonds7

About N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide

N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide (PubChem CID 118220847) has the molecular formula C22H17F8N5O3S and a molecular weight of 583.46 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide
PubChem CID118220847
Molecular FormulaC22H17F8N5O3S
Molecular Weight583.46 g/mol
Exact Mass583.09
IUPAC NameN-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide
SMILESO=C(Cc1nn[nH]n1)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H17F8N5O3S/c23-14-5-7-16(8-6-14)39(37,38)19(10-15(11-19)31-18(36)9-17-32-34-35-33-17)12-1-3-13(4-2-12)20(24,21(25,26)27)22(28,29)30/h1-8,15H,9-11H2,(H,31,36)(H,32,33,34,35)
InChIKeyRILKQDQPDIABEI-UHFFFAOYSA-N
XLogP3.82
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide
CID 118218913
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone
CID 123975552
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclobutyl]carbamic acid
CID 122669301
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
CID 123896223
1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide
CID 118218910
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 118218929
4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118208130
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide (CID 118220847) is N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide is O=C(Cc1nn[nH]n1)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide?
The InChIKey is RILKQDQPDIABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F8N5O3S/c23-14-5-7-16(8-6-14)39(37,38)19(10-15(11-19)31-18(36)9-17-32-34-35-33-17)12-1-3-13(4-2-12)20(24,21(25,26)27)22(28,29)30/h1-8,15H,9-11H2,(H,31,36)(H,32,33,34,35).
What are the key properties of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide?
N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide has a molecular weight of 583.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 118220847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).