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

C23H29FN2O3S — CID 125063750

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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (PubChem CID 125063750) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
• PubChem CID: 125063750
• Molecular Formula: C23H29FN2O3S
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.19
• IUPAC Name: (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
• SMILES: CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc(F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C23H29FN2O3S/c1-4-22(26(30(3,28)29)21-13-11-20(24)12-14-21)23(27)25-16(2)18-10-9-17-7-5-6-8-19(17)15-18/h9-16,22H,4-8H2,1-3H3,(H,25,27)/t16-,22+/m1/s1
• InChIKey: RVBILNNLZLWUTI-ZHRRBRCNSA-N
• XLogP: 4.13
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]butanamide?

The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (CID 125063750) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.

What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?

The canonical SMILES for (2S)-2-(4-fluoro-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(c1ccc(F)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?

The InChIKey is RVBILNNLZLWUTI-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-4-22(26(30(3,28)29)21-13-11-20(24)12-14-21)23(27)25-16(2)18-10-9-17-7-5-6-8-19(17)15-18/h9-16,22H,4-8H2,1-3H3,(H,25,27)/t16-,22+/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]butanamide?

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide has a molecular weight of 432.56 g/mol, XLogP of 4.13, 7 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]butanamide is sourced from PubChem (CID 125063750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).