4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide

C20H21F3N2O3S — CID 86893320

IUPAC4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N2O3S/c21-16-11-18(23)19(12-17(16)22)25-20(26)6-3-9-24-29(27,28)15-8-7-13-4-1-2-5-14(13)10-15/h7-8,10-12,24H,1-6,9H2,(H,25,26)
InChIKeyJQFUNWZTBPPDSD-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.68
Rot. Bonds7

About 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide

4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide (PubChem CID 86893320) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide
PubChem CID86893320
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N2O3S/c21-16-11-18(23)19(12-17(16)22)25-20(26)6-3-9-24-29(27,28)15-8-7-13-4-1-2-5-14(13)10-15/h7-8,10-12,24H,1-6,9H2,(H,25,26)
InChIKeyJQFUNWZTBPPDSD-UHFFFAOYSA-N
XLogP3.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-3-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoylamino]phenyl]cyclopropanecarboxamide
CID 55711548
4-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoylamino]benzamide
CID 9441800
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
N-(1-propan-2-ylpiperidin-4-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanamide
CID 86845593
N-(cyclopropylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24667154
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanamide
CID 86886275
N-(cyclopentylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 43067731
3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 110370456
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 86845648
N-(4-methyl-1,3-thiazol-2-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 43036913
N-(3-methoxyphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24535951
5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N'-hydroxypentanimidamide
CID 77036767

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide (CID 86893320) is 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide is O=C(CCCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is JQFUNWZTBPPDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c21-16-11-18(23)19(12-17(16)22)25-20(26)6-3-9-24-29(27,28)15-8-7-13-4-1-2-5-14(13)10-15/h7-8,10-12,24H,1-6,9H2,(H,25,26).
What are the key properties of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide?
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 426.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 86893320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).