2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

C22H26F2N2O3S — CID 133190888

IUPAC2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
SMILESCC(NC(=O)C(C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H26F2N2O3S/c1-14(17-9-8-16-6-4-5-7-18(16)12-17)25-22(27)15(2)26(30(3,28)29)19-10-11-20(23)21(24)13-19/h8-15H,4-7H2,1-3H3,(H,25,27)
InChIKeyXAQDOHSIRSRVSL-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.88
Rot. Bonds6

About 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide (PubChem CID 133190888) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
PubChem CID133190888
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
SMILESCC(NC(=O)C(C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H26F2N2O3S/c1-14(17-9-8-16-6-4-5-7-18(16)12-17)25-22(27)15(2)26(30(3,28)29)19-10-11-20(23)21(24)13-19/h8-15H,4-7H2,1-3H3,(H,25,27)
InChIKeyXAQDOHSIRSRVSL-UHFFFAOYSA-N
XLogP3.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063586
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133188841
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064120
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064121
(2R)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125081372
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
CID 125077284
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125080118
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133185873
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190601
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125063750
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063814

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide (CID 133190888) is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide.
What is the SMILES notation for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The canonical SMILES for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide is CC(NC(=O)C(C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The InChIKey is XAQDOHSIRSRVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-14(17-9-8-16-6-4-5-7-18(16)12-17)25-22(27)15(2)26(30(3,28)29)19-10-11-20(23)21(24)13-19/h8-15H,4-7H2,1-3H3,(H,25,27).
What are the key properties of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide has a molecular weight of 436.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide is sourced from PubChem (CID 133190888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).