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

C32H40N4O5S2 — CID 25127070

IUPACN-[(4R)-4-[7-(4-cyclopropylpiperazin-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(C4CC4)CC3)C2=O)cc1OC
InChIInChI=1S/C32H40N4O5S2/c1-33(43(38,39)31-10-6-20-42-31)15-5-9-27(23-11-14-29(40-2)30(21-23)41-3)36-22-26-25(32(36)37)7-4-8-28(26)35-18-16-34(17-19-35)24-12-13-24/h4,6-8,10-11,14,20-21,24,27H,5,9,12-13,15-19,22H2,1-3H3/t27-/m1/s1
InChIKeyWKSXYCNWZUFKAC-HHHXNRCGSA-N
MW624.83 g/mol
LogP4.85
Rot. Bonds12

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

N-[(4R)-4-[7-(4-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 25127070) has the molecular formula C32H40N4O5S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is N-[(4R)-4-[7-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide
PubChem CID25127070
Molecular FormulaC32H40N4O5S2
Molecular Weight624.83 g/mol
Exact Mass624.24
IUPAC NameN-[(4R)-4-[7-(4-cyclopropylpiperazin-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(C4CC4)CC3)C2=O)cc1OC
InChIInChI=1S/C32H40N4O5S2/c1-33(43(38,39)31-10-6-20-42-31)15-5-9-27(23-11-14-29(40-2)30(21-23)41-3)36-22-26-25(32(36)37)7-4-8-28(26)35-18-16-34(17-19-35)24-12-13-24/h4,6-8,10-11,14,20-21,24,27H,5,9,12-13,15-19,22H2,1-3H3/t27-/m1/s1
InChIKeyWKSXYCNWZUFKAC-HHHXNRCGSA-N
XLogP4.85
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.83
LogP ≤ 54.85
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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide (CID 25127070) is N-[(4R)-4-[7-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-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(C4CC4)CC3)C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-[7-(4-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is WKSXYCNWZUFKAC-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H40N4O5S2/c1-33(43(38,39)31-10-6-20-42-31)15-5-9-27(23-11-14-29(40-2)30(21-23)41-3)36-22-26-25(32(36)37)7-4-8-28(26)35-18-16-34(17-19-35)24-12-13-24/h4,6-8,10-11,14,20-21,24,27H,5,9,12-13,15-19,22H2,1-3H3/t27-/m1/s1.
What are the key properties of N-[(4R)-4-[7-(4-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide?
N-[(4R)-4-[7-(4-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 624.83 g/mol, XLogP of 4.85, 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-cyclopropylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(3,4-dimethoxyphenyl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25127070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).