N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

C31H40N4O5S2 — CID 25125422

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIInChI=1S/C31H40N4O5S2/c1-22(2)33-15-17-34(18-16-33)27-9-5-8-24-25(27)21-35(31(24)36)26(23-12-13-28(39-3)29(20-23)40-4)10-6-14-32-42(37,38)30-11-7-19-41-30/h5,7-9,11-13,19-20,22,26,32H,6,10,14-18,21H2,1-4H3/t26-/m1/s1
InChIKeyOIYJVYFIYZCHNR-AREMUKBSSA-N
MW612.82 g/mol
LogP4.75
Rot. Bonds12

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 25125422) has the molecular formula C31H40N4O5S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID25125422
Molecular FormulaC31H40N4O5S2
Molecular Weight612.82 g/mol
Exact Mass612.24
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIInChI=1S/C31H40N4O5S2/c1-22(2)33-15-17-34(18-16-33)27-9-5-8-24-25(27)21-35(31(24)36)26(23-12-13-28(39-3)29(20-23)40-4)10-6-14-32-42(37,38)30-11-7-19-41-30/h5,7-9,11-13,19-20,22,26,32H,6,10,14-18,21H2,1-4H3/t26-/m1/s1
InChIKeyOIYJVYFIYZCHNR-AREMUKBSSA-N
XLogP4.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 25125422) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is OIYJVYFIYZCHNR-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N4O5S2/c1-22(2)33-15-17-34(18-16-33)27-9-5-8-24-25(27)21-35(31(24)36)26(23-12-13-28(39-3)29(20-23)40-4)10-6-14-32-42(37,38)30-11-7-19-41-30/h5,7-9,11-13,19-20,22,26,32H,6,10,14-18,21H2,1-4H3/t26-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 612.82 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25125422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).