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

C26H36N2O3S — CID 125084858

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H36N2O3S/c1-6-23(22-15-14-20-10-8-9-11-21(20)17-22)27-26(29)24(7-2)28(32(5,30)31)25-16-18(3)12-13-19(25)4/h12-17,23-24H,6-11H2,1-5H3,(H,27,29)/t23-,24+/m1/s1
InChIKeyQFXWRLUHVVOKHG-RPWUZVMVSA-N
MW456.65 g/mol
LogP4.99
Rot. Bonds8

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

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide (PubChem CID 125084858) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
PubChem CID125084858
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H36N2O3S/c1-6-23(22-15-14-20-10-8-9-11-21(20)17-22)27-26(29)24(7-2)28(32(5,30)31)25-16-18(3)12-13-19(25)4/h12-17,23-24H,6-11H2,1-5H3,(H,27,29)/t23-,24+/m1/s1
InChIKeyQFXWRLUHVVOKHG-RPWUZVMVSA-N
XLogP4.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125080119
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125080157
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125080120
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125085283
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 125078744
(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
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 43908172
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723

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)propyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide (CID 125084858) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide is CC[C@@H](NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide?
The InChIKey is QFXWRLUHVVOKHG-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-6-23(22-15-14-20-10-8-9-11-21(20)17-22)27-26(29)24(7-2)28(32(5,30)31)25-16-18(3)12-13-19(25)4/h12-17,23-24H,6-11H2,1-5H3,(H,27,29)/t23-,24+/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)propyl]butanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide has a molecular weight of 456.65 g/mol, XLogP of 4.99, 8 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)propyl]butanamide is sourced from PubChem (CID 125084858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).