(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

C22H27FN2O3S — CID 125063586

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H27FN2O3S/c1-15(18-9-8-17-6-4-5-7-19(17)14-18)24-22(26)16(2)25(29(3,27)28)21-12-10-20(23)11-13-21/h8-16H,4-7H2,1-3H3,(H,24,26)/t15-,16+/m1/s1
InChIKeyQAJKXFAXLWHFPW-CVEARBPZSA-N
MW418.53 g/mol
LogP3.74
Rot. Bonds6

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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide (PubChem CID 125063586) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
PubChem CID125063586
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H27FN2O3S/c1-15(18-9-8-17-6-4-5-7-19(17)14-18)24-22(26)16(2)25(29(3,27)28)21-12-10-20(23)11-13-21/h8-16H,4-7H2,1-3H3,(H,24,26)/t15-,16+/m1/s1
InChIKeyQAJKXFAXLWHFPW-CVEARBPZSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190888
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-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
(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
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190601
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133185873
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide (CID 125063586) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide is C[C@@H](NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The InChIKey is QAJKXFAXLWHFPW-CVEARBPZSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-15(18-9-8-17-6-4-5-7-19(17)14-18)24-22(26)16(2)25(29(3,27)28)21-12-10-20(23)11-13-21/h8-16H,4-7H2,1-3H3,(H,24,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide has a molecular weight of 418.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide is sourced from PubChem (CID 125063586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).