N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C32H45F3N4O7S — CID 67331489

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67331489) has the molecular formula C32H45F3N4O7S and a molecular weight of 686.79 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67331489
• Molecular Formula: C32H45F3N4O7S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.30
• IUPAC Name: N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCCN(CCCN4CCCC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H44N4O5S.C2HF3O2/c1-23-18-27(38-3)19-24(2)29(23)40(36,37)34(26-8-9-26)21-28-20-25(22-39-28)30(35)33-15-7-14-32(16-17-33)13-6-12-31-10-4-5-11-31;3-2(4,5)1(6)7/h18-20,22,26H,4-17,21H2,1-3H3;(H,6,7)
• InChIKey: JSSPORDPFGFVSO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 123.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67331489) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCCN(CCCN4CCCC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is JSSPORDPFGFVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5S.C2HF3O2/c1-23-18-27(38-3)19-24(2)29(23)40(36,37)34(26-8-9-26)21-28-20-25(22-39-28)30(35)33-15-7-14-32(16-17-33)13-6-12-31-10-4-5-11-31;3-2(4,5)1(6)7/h18-20,22,26H,4-17,21H2,1-3H3;(H,6,7).

What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 686.79 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67331489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).