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

C33H42N4O5S2 — CID 25127072

IUPACN-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CCC4)CC3)C2=O)cc1OC
InChIInChI=1S/C33H42N4O5S2/c1-34(44(39,40)32-13-7-21-43-32)16-6-12-28(24-14-15-30(41-2)31(22-24)42-3)37-23-27-26(33(37)38)10-5-11-29(27)36-19-17-35(18-20-36)25-8-4-9-25/h5,7,10-11,13-15,21-22,25,28H,4,6,8-9,12,16-20,23H2,1-3H3/t28-/m1/s1
InChIKeyOALICVBQMFNIMZ-MUUNZHRXSA-N
MW638.86 g/mol
LogP5.24
Rot. Bonds12

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

N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 25127072) has the molecular formula C33H42N4O5S2 and a molecular weight of 638.86 g/mol. Its IUPAC name is N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide
PubChem CID25127072
Molecular FormulaC33H42N4O5S2
Molecular Weight638.86 g/mol
Exact Mass638.26
IUPAC NameN-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CCC4)CC3)C2=O)cc1OC
InChIInChI=1S/C33H42N4O5S2/c1-34(44(39,40)32-13-7-21-43-32)16-6-12-28(24-14-15-30(41-2)31(22-24)42-3)37-23-27-26(33(37)38)10-5-11-29(27)36-19-17-35(18-20-36)25-8-4-9-25/h5,7,10-11,13-15,21-22,25,28H,4,6,8-9,12,16-20,23H2,1-3H3/t28-/m1/s1
InChIKeyOALICVBQMFNIMZ-MUUNZHRXSA-N
XLogP5.24
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide (CID 25127072) is N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide is COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CCC4)CC3)C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is OALICVBQMFNIMZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H42N4O5S2/c1-34(44(39,40)32-13-7-21-43-32)16-6-12-28(24-14-15-30(41-2)31(22-24)42-3)37-23-27-26(33(37)38)10-5-11-29(27)36-19-17-35(18-20-36)25-8-4-9-25/h5,7,10-11,13-15,21-22,25,28H,4,6,8-9,12,16-20,23H2,1-3H3/t28-/m1/s1.
What are the key properties of N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide?
N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 638.86 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-[7-(4-cyclobutylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25127072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).