2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide

C33H41ClN6O6S — CID 127046122

About 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide

2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide (PubChem CID 127046122) has the molecular formula C33H41ClN6O6S and a molecular weight of 685.25 g/mol. Its IUPAC name is 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide
• PubChem CID: 127046122
• Molecular Formula: C33H41ClN6O6S
• Molecular Weight: 685.25 g/mol
• Exact Mass: 684.25
• IUPAC Name: 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2NC(=O)Cn2c(CCC3CCCCC3)c(Cl)nc(NC(=O)NC(C)(C)C)c2=O)cc1
• InChI: InChI=1S/C33H41ClN6O6S/c1-21-14-17-23(18-15-21)47(45,46)39-30(42)24-12-8-9-13-25(24)35-27(41)20-40-26(19-16-22-10-6-5-7-11-22)28(34)36-29(31(40)43)37-32(44)38-33(2,3)4/h8-9,12-15,17-18,22H,5-7,10-11,16,19-20H2,1-4H3,(H,35,41)(H,39,42)(H2,36,37,38,44)
• InChIKey: INSPYDRYPRXECN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.25
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide?

The IUPAC name of 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide (CID 127046122) is 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide.

What is the SMILES notation for 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide?

The canonical SMILES for 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide is Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2NC(=O)Cn2c(CCC3CCCCC3)c(Cl)nc(NC(=O)NC(C)(C)C)c2=O)cc1.

What is the InChIKey of 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide?

The InChIKey is INSPYDRYPRXECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN6O6S/c1-21-14-17-23(18-15-21)47(45,46)39-30(42)24-12-8-9-13-25(24)35-27(41)20-40-26(19-16-22-10-6-5-7-11-22)28(34)36-29(31(40)43)37-32(44)38-33(2,3)4/h8-9,12-15,17-18,22H,5-7,10-11,16,19-20H2,1-4H3,(H,35,41)(H,39,42)(H2,36,37,38,44).

What are the key properties of 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide?

2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide has a molecular weight of 685.25 g/mol, XLogP of 5.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 127046122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).