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

C31H43F3N4O7S — CID 66648033

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H42N4O5S.C2HF3O2/c1-21-14-26(37-4)15-22(2)28(21)39(35,36)33(25-7-8-25)19-27-16-24(20-38-27)29(34)32-12-10-31(11-13-32)18-23-6-5-9-30(3)17-23;3-2(4,5)1(6)7/h14-16,20,23,25H,5-13,17-19H2,1-4H3;(H,6,7)
InChIKeyYEFPROXTIXZONI-UHFFFAOYSA-N
MW672.77 g/mol
LogP3.99
Rot. Bonds9

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

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 66648033) has the molecular formula C31H43F3N4O7S and a molecular weight of 672.77 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID66648033
Molecular FormulaC31H43F3N4O7S
Molecular Weight672.77 g/mol
Exact Mass672.28
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H42N4O5S.C2HF3O2/c1-21-14-26(37-4)15-22(2)28(21)39(35,36)33(25-7-8-25)19-27-16-24(20-38-27)29(34)32-12-10-31(11-13-32)18-23-6-5-9-30(3)17-23;3-2(4,5)1(6)7/h14-16,20,23,25H,5-13,17-19H2,1-4H3;(H,6,7)
InChIKeyYEFPROXTIXZONI-UHFFFAOYSA-N
XLogP3.99
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-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-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 66648033) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-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-[(1-methylpiperidin-3-yl)methyl]piperazine-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-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(CC4CCCN(C)C4)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-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YEFPROXTIXZONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O5S.C2HF3O2/c1-21-14-26(37-4)15-22(2)28(21)39(35,36)33(25-7-8-25)19-27-16-24(20-38-27)29(34)32-12-10-31(11-13-32)18-23-6-5-9-30(3)17-23;3-2(4,5)1(6)7/h14-16,20,23,25H,5-13,17-19H2,1-4H3;(H,6,7).
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 672.77 g/mol, XLogP of 3.99, 9 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-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66648033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).