(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

C25H34N2O3S — CID 125080157

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34N2O3S/c1-6-23(27(31(5,29)30)24-15-17(2)11-12-18(24)3)25(28)26-19(4)21-14-13-20-9-7-8-10-22(20)16-21/h11-16,19,23H,6-10H2,1-5H3,(H,26,28)/t19-,23+/m1/s1
InChIKeyGSZSBTZFSKTXFD-XXBNENTESA-N
MW442.63 g/mol
LogP4.60
Rot. Bonds7

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

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (PubChem CID 125080157) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
PubChem CID125080157
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34N2O3S/c1-6-23(27(31(5,29)30)24-15-17(2)11-12-18(24)3)25(28)26-19(4)21-14-13-20-9-7-8-10-22(20)16-21/h11-16,19,23H,6-10H2,1-5H3,(H,26,28)/t19-,23+/m1/s1
InChIKeyGSZSBTZFSKTXFD-XXBNENTESA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 125084858
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063814
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125084855
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125080120
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125080119
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125063750
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125077340
(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)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125084940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (CID 125080157) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The InChIKey is GSZSBTZFSKTXFD-XXBNENTESA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-6-23(27(31(5,29)30)24-15-17(2)11-12-18(24)3)25(28)26-19(4)21-14-13-20-9-7-8-10-22(20)16-21/h11-16,19,23H,6-10H2,1-5H3,(H,26,28)/t19-,23+/m1/s1.
What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide has a molecular weight of 442.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide is sourced from PubChem (CID 125080157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).