N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C19H18F3NO4S — CID 160845254

IUPACN-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)16-2-1-3-17(10-16)28(26,27)11-12-4-5-13-6-7-14(18(24)23-25)9-15(13)8-12/h1-3,6-7,9-10,12,25H,4-5,8,11H2,(H,23,24)
InChIKeySIODLTWRTHQKCW-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.40
Rot. Bonds4

About N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 160845254) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID160845254
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC NameN-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)16-2-1-3-17(10-16)28(26,27)11-12-4-5-13-6-7-14(18(24)23-25)9-15(13)8-12/h1-3,6-7,9-10,12,25H,4-5,8,11H2,(H,23,24)
InChIKeySIODLTWRTHQKCW-UHFFFAOYSA-N
XLogP3.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
CID 67054746
N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87463349
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398590
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805912

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 160845254) is N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is O=C(NO)c1ccc2c(c1)CC(CS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is SIODLTWRTHQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-19(21,22)16-2-1-3-17(10-16)28(26,27)11-12-4-5-13-6-7-14(18(24)23-25)9-15(13)8-12/h1-3,6-7,9-10,12,25H,4-5,8,11H2,(H,23,24).
What are the key properties of N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 160845254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).