N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

C27H46N4O5S — CID 25192123

About N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 25192123) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 25192123
• Molecular Formula: C27H46N4O5S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.32
• IUPAC Name: N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@H](N3CC[C@H](N(C)C)C3)C2)c(C)c1
• InChI: InChI=1S/C27H46N4O5S/c1-20-15-25(35-7)16-21(2)27(20)37(33,34)29(5)13-14-36-19-26(32)30(6)22-9-8-10-23(17-22)31-12-11-24(18-31)28(3)4/h15-16,22-24H,8-14,17-19H2,1-7H3/t22-,23-,24-/m0/s1
• InChIKey: IERUFEOBJZGCNA-HJOGWXRNSA-N
• XLogP: 2.35
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 25192123) is N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@H](N3CC[C@H](N(C)C)C3)C2)c(C)c1.

What is the InChIKey of N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is IERUFEOBJZGCNA-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-20-15-25(35-7)16-21(2)27(20)37(33,34)29(5)13-14-36-19-26(32)30(6)22-9-8-10-23(17-22)31-12-11-24(18-31)28(3)4/h15-16,22-24H,8-14,17-19H2,1-7H3/t22-,23-,24-/m0/s1.

What are the key properties of N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 538.76 g/mol, XLogP of 2.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 25192123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).