N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane

C29H37ClN4O2S — CID 142111418

About N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane

N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane (PubChem CID 142111418) has the molecular formula C29H37ClN4O2S and a molecular weight of 541.16 g/mol. Its IUPAC name is N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane
• PubChem CID: 142111418
• Molecular Formula: C29H37ClN4O2S
• Molecular Weight: 541.16 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane
• SMILES: CC.CCC1CC1C(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C27H31ClN4O2S.C2H6/c1-3-18-14-24(18)27(33)32(17-26-29-12-13-31(26)2)21-11-10-19-6-4-9-25(23(19)16-21)30-35(34)22-8-5-7-20(28)15-22;1-2/h5,7-8,10-13,15-16,18,24-25,30H,3-4,6,9,14,17H2,1-2H3;1-2H3
• InChIKey: XSSDDIJQEQMQSX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.16
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane?

The IUPAC name of N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane (CID 142111418) is N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane.

What is the SMILES notation for N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane?

The canonical SMILES for N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane is CC.CCC1CC1C(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)c1cccc(Cl)c1)CCC2.

What is the InChIKey of N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane?

The InChIKey is XSSDDIJQEQMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S.C2H6/c1-3-18-14-24(18)27(33)32(17-26-29-12-13-31(26)2)21-11-10-19-6-4-9-25(23(19)16-21)30-35(34)22-8-5-7-20(28)15-22;1-2/h5,7-8,10-13,15-16,18,24-25,30H,3-4,6,9,14,17H2,1-2H3;1-2H3.

What are the key properties of N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane?

N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane has a molecular weight of 541.16 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(3-chlorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 142111418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).