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

C25H33ClN2O4S — CID 125078744

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

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide (PubChem CID 125078744) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
• PubChem CID: 125078744
• Molecular Formula: C25H33ClN2O4S
• Molecular Weight: 493.07 g/mol
• Exact Mass: 492.18
• IUPAC Name: (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
• SMILES: CC[C@@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H33ClN2O4S/c1-5-21(19-12-11-17-9-7-8-10-18(17)15-19)27-25(29)22(6-2)28(33(4,30)31)23-16-20(26)13-14-24(23)32-3/h11-16,21-22H,5-10H2,1-4H3,(H,27,29)/t21-,22+/m1/s1
• InChIKey: CZXHVYCBKWTSNZ-YADHBBJMSA-N
• XLogP: 5.04
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide?

The IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide (CID 125078744) is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide.

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

The canonical SMILES for (2S)-2-(5-chloro-2-methoxy-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(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2.

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

The InChIKey is CZXHVYCBKWTSNZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-5-21(19-12-11-17-9-7-8-10-18(17)15-19)27-25(29)22(6-2)28(33(4,30)31)23-16-20(26)13-14-24(23)32-3/h11-16,21-22H,5-10H2,1-4H3,(H,27,29)/t21-,22+/m1/s1.

What are the key properties of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide?

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide has a molecular weight of 493.07 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide is sourced from PubChem (CID 125078744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).