N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide

C38H41F3N4O7S — CID 74071813

IUPACN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2cc(C)oc2C(F)(F)F)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H41F3N4O7S/c1-24-22-33(35(52-24)38(39,40)41)53(48,49)42-17-9-14-29(27-15-16-31(50-3)32(23-27)51-4)45-36(46)28-12-8-13-30(34(28)37(45)47)44-20-18-43(19-21-44)25(2)26-10-6-5-7-11-26/h5-8,10-13,15-16,22-23,25,29,42H,9,14,17-21H2,1-4H3
InChIKeyPBFHBAIWCLNQEP-UHFFFAOYSA-N
MW754.83 g/mol
LogP6.60
Rot. Bonds13

About N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide (PubChem CID 74071813) has the molecular formula C38H41F3N4O7S and a molecular weight of 754.83 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
PubChem CID74071813
Molecular FormulaC38H41F3N4O7S
Molecular Weight754.83 g/mol
Exact Mass754.26
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2cc(C)oc2C(F)(F)F)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H41F3N4O7S/c1-24-22-33(35(52-24)38(39,40)41)53(48,49)42-17-9-14-29(27-15-16-31(50-3)32(23-27)51-4)45-36(46)28-12-8-13-30(34(28)37(45)47)44-20-18-43(19-21-44)25(2)26-10-6-5-7-11-26/h5-8,10-13,15-16,22-23,25,29,42H,9,14,17-21H2,1-4H3
InChIKeyPBFHBAIWCLNQEP-UHFFFAOYSA-N
XLogP6.60
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide (CID 74071813) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)c2cc(C)oc2C(F)(F)F)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
The InChIKey is PBFHBAIWCLNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O7S/c1-24-22-33(35(52-24)38(39,40)41)53(48,49)42-17-9-14-29(27-15-16-31(50-3)32(23-27)51-4)45-36(46)28-12-8-13-30(34(28)37(45)47)44-20-18-43(19-21-44)25(2)26-10-6-5-7-11-26/h5-8,10-13,15-16,22-23,25,29,42H,9,14,17-21H2,1-4H3.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide?
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide has a molecular weight of 754.83 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide is sourced from PubChem (CID 74071813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).