3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid

C19H18F3N5O4S — CID 174394958

IUPAC3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C19H18F3N5O4S/c1-11(2)16(18(28)29)25-32(30,31)15-9-3-12(4-10-15)17-23-26-27(24-17)14-7-5-13(6-8-14)19(20,21)22/h3-11,16,25H,1-2H3,(H,28,29)
InChIKeyIKUIKJHTLRDFCT-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.74
Rot. Bonds7

About 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid (PubChem CID 174394958) has the molecular formula C19H18F3N5O4S and a molecular weight of 469.45 g/mol. Its IUPAC name is 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid
PubChem CID174394958
Molecular FormulaC19H18F3N5O4S
Molecular Weight469.45 g/mol
Exact Mass469.10
IUPAC Name3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C19H18F3N5O4S/c1-11(2)16(18(28)29)25-32(30,31)15-9-3-12(4-10-15)17-23-26-27(24-17)14-7-5-13(6-8-14)19(20,21)22/h3-11,16,25H,1-2H3,(H,28,29)
InChIKeyIKUIKJHTLRDFCT-UHFFFAOYSA-N
XLogP2.74
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate
CID 59902472
(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10526668
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2R)-N-hydroxy-3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 6539665
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]butanoic acid
CID 122067949
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid (CID 174394958) is 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is IKUIKJHTLRDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4S/c1-11(2)16(18(28)29)25-32(30,31)15-9-3-12(4-10-15)17-23-26-27(24-17)14-7-5-13(6-8-14)19(20,21)22/h3-11,16,25H,1-2H3,(H,28,29).
What are the key properties of 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 469.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 174394958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).