2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C27H29ClN2O3S — CID 133188090

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 133188090) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• PubChem CID: 133188090
• Molecular Formula: C27H29ClN2O3S
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• SMILES: Cc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H29ClN2O3S/c1-19-12-15-24(28)17-26(19)30(34(32,33)25-10-4-3-5-11-25)18-27(31)29-20(2)22-14-13-21-8-6-7-9-23(21)16-22/h3-5,10-17,20H,6-9,18H2,1-2H3,(H,29,31)
• InChIKey: HTOIJFQRVRLWPG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 133188090) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is Cc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccc2c(c1)CCCC2)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The InChIKey is HTOIJFQRVRLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-19-12-15-24(28)17-26(19)30(34(32,33)25-10-4-3-5-11-25)18-27(31)29-20(2)22-14-13-21-8-6-7-9-23(21)16-22/h3-5,10-17,20H,6-9,18H2,1-2H3,(H,29,31).

What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 497.06 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 133188090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).