2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H35FN2O4S2 — CID 5091198

About 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5091198) has the molecular formula C28H35FN2O4S2 and a molecular weight of 546.73 g/mol. Its IUPAC name is 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5091198
• Molecular Formula: C28H35FN2O4S2
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CC1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/C28H35FN2O4S2/c1-19-11-13-36-24(19)16-30(15-20-4-6-22(29)7-5-20)26(33)17-31(23-8-9-23)37(34,35)18-28-12-10-21(14-25(28)32)27(28,2)3/h4-7,11,13,21,23H,8-10,12,14-18H2,1-3H3
• InChIKey: QWWSLLPJGZOARD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5091198) is 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C1CC1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.

What is the InChIKey of 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is QWWSLLPJGZOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4S2/c1-19-11-13-36-24(19)16-30(15-20-4-6-22(29)7-5-20)26(33)17-31(23-8-9-23)37(34,35)18-28-12-10-21(14-25(28)32)27(28,2)3/h4-7,11,13,21,23H,8-10,12,14-18H2,1-3H3.

What are the key properties of 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 546.73 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).