(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C23H30N2O4S — CID 125044262

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-22(23(26)24-21-12-8-10-17-9-6-7-11-20(17)21)25(30(3,27)28)18-13-15-19(16-14-18)29-5-2/h6-7,9,11,13-16,21-22H,4-5,8,10,12H2,1-3H3,(H,24,26)/t21-,22-/m0/s1
InChIKeySIZBXLKLMNXQQM-VXKWHMMOSA-N
MW430.57 g/mol
LogP3.82
Rot. Bonds8

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 125044262) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID125044262
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-22(23(26)24-21-12-8-10-17-9-6-7-11-20(17)21)25(30(3,27)28)18-13-15-19(16-14-18)29-5-2/h6-7,9,11,13-16,21-22H,4-5,8,10,12H2,1-3H3,(H,24,26)/t21-,22-/m0/s1
InChIKeySIZBXLKLMNXQQM-VXKWHMMOSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 92672083
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 133170735
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93486213
(2R)-2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044122
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99950852
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7606118
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 53279185
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30228496
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 100687016
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 100687007
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133161744
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 125044262) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CCOc1ccc(N([C@@H](CC)C(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is SIZBXLKLMNXQQM-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-22(23(26)24-21-12-8-10-17-9-6-7-11-20(17)21)25(30(3,27)28)18-13-15-19(16-14-18)29-5-2/h6-7,9,11,13-16,21-22H,4-5,8,10,12H2,1-3H3,(H,24,26)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 430.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 125044262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).