N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C28H41F3N6O7S — CID 46176492

IUPACN-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N3CCN(CCCCN(C)C)CC3)n2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H40N6O5S.C2HF3O2/c1-19-16-22(36-5)17-20(2)24(19)38(34,35)32(21-8-9-21)18-23-27-25(37-28-23)26(33)31-14-12-30(13-15-31)11-7-6-10-29(3)4;3-2(4,5)1(6)7/h16-17,21H,6-15,18H2,1-5H3;(H,6,7)
InChIKeyXMTLQWLGCUTSME-UHFFFAOYSA-N
MW662.73 g/mol
LogP2.78
Rot. Bonds12

About N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 46176492) has the molecular formula C28H41F3N6O7S and a molecular weight of 662.73 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID46176492
Molecular FormulaC28H41F3N6O7S
Molecular Weight662.73 g/mol
Exact Mass662.27
IUPAC NameN-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N3CCN(CCCCN(C)C)CC3)n2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H40N6O5S.C2HF3O2/c1-19-16-22(36-5)17-20(2)24(19)38(34,35)32(21-8-9-21)18-23-27-25(37-28-23)26(33)31-14-12-30(13-15-31)11-7-6-10-29(3)4;3-2(4,5)1(6)7/h16-17,21H,6-15,18H2,1-5H3;(H,6,7)
InChIKeyXMTLQWLGCUTSME-UHFFFAOYSA-N
XLogP2.78
TPSA149.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 46176492) is N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N3CCN(CCCCN(C)C)CC3)n2)C2CC2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XMTLQWLGCUTSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O5S.C2HF3O2/c1-19-16-22(36-5)17-20(2)24(19)38(34,35)32(21-8-9-21)18-23-27-25(37-28-23)26(33)31-14-12-30(13-15-31)11-7-6-10-29(3)4;3-2(4,5)1(6)7/h16-17,21H,6-15,18H2,1-5H3;(H,6,7).
What are the key properties of N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 662.73 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46176492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).