2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C28H31ClN2O4S — CID 125062930

About 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 125062930) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• PubChem CID: 125062930
• Molecular Formula: C28H31ClN2O4S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H31ClN2O4S/c1-19-8-13-25(14-9-19)36(33,34)31(26-17-24(29)12-15-27(26)35-3)18-28(32)30-20(2)22-11-10-21-6-4-5-7-23(21)16-22/h8-17,20H,4-7,18H2,1-3H3,(H,30,32)/t20-/m1/s1
• InChIKey: FKESTDQRPTTWPH-HXUWFJFHSA-N
• XLogP: 5.61
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 125062930) is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The InChIKey is FKESTDQRPTTWPH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-19-8-13-25(14-9-19)36(33,34)31(26-17-24(29)12-15-27(26)35-3)18-28(32)30-20(2)22-11-10-21-6-4-5-7-23(21)16-22/h8-17,20H,4-7,18H2,1-3H3,(H,30,32)/t20-/m1/s1.

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 527.09 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 125062930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).