N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

C27H46N4O3S — CID 143632303

About N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (PubChem CID 143632303) has the molecular formula C27H46N4O3S and a molecular weight of 506.76 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
• PubChem CID: 143632303
• Molecular Formula: C27H46N4O3S
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.33
• IUPAC Name: N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC(NC3CCC(N(C)C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C27H46N4O3S/c1-19-17-25(34-6)18-20(2)27(19)35(33)31(5)16-15-26(32)29-23-9-7-21(8-10-23)28-22-11-13-24(14-12-22)30(3)4/h17-18,21-24,28H,7-16H2,1-6H3,(H,29,32)
• InChIKey: KLMJOGCQXWTHKD-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

The IUPAC name of N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (CID 143632303) is N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.

What is the SMILES notation for N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

The canonical SMILES for N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC(NC3CCC(N(C)C)CC3)CC2)c(C)c1.

What is the InChIKey of N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

The InChIKey is KLMJOGCQXWTHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O3S/c1-19-17-25(34-6)18-20(2)27(19)35(33)31(5)16-15-26(32)29-23-9-7-21(8-10-23)28-22-11-13-24(14-12-22)30(3)4/h17-18,21-24,28H,7-16H2,1-6H3,(H,29,32).

What are the key properties of N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?

N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide has a molecular weight of 506.76 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is sourced from PubChem (CID 143632303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).