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

C32H42N4O5S2 — CID 25127071

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIInChI=1S/C32H42N4O5S2/c1-23(2)34-16-18-35(19-17-34)28-10-6-9-25-26(28)22-36(32(25)37)27(24-13-14-29(40-4)30(21-24)41-5)11-7-15-33(3)43(38,39)31-12-8-20-42-31/h6,8-10,12-14,20-21,23,27H,7,11,15-19,22H2,1-5H3/t27-/m1/s1
InChIKeyHNHVMPSSZUKSGA-HHHXNRCGSA-N
MW626.85 g/mol
LogP5.09
Rot. Bonds12

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 25127071) has the molecular formula C32H42N4O5S2 and a molecular weight of 626.85 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]-N-methylthiophene-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]-N-methylthiophene-2-sulfonamide
PubChem CID25127071
Molecular FormulaC32H42N4O5S2
Molecular Weight626.85 g/mol
Exact Mass626.26
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIInChI=1S/C32H42N4O5S2/c1-23(2)34-16-18-35(19-17-34)28-10-6-9-25-26(28)22-36(32(25)37)27(24-13-14-29(40-4)30(21-24)41-5)11-7-15-33(3)43(38,39)31-12-8-20-42-31/h6,8-10,12-14,20-21,23,27H,7,11,15-19,22H2,1-5H3/t27-/m1/s1
InChIKeyHNHVMPSSZUKSGA-HHHXNRCGSA-N
XLogP5.09
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-N-methylthiophene-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]-N-methylthiophene-2-sulfonamide (CID 25127071) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]-N-methylthiophene-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]-N-methylthiophene-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]-N-methylthiophene-2-sulfonamide is COc1ccc([C@@H](CCCN(C)S(=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]-N-methylthiophene-2-sulfonamide?
The InChIKey is HNHVMPSSZUKSGA-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H42N4O5S2/c1-23(2)34-16-18-35(19-17-34)28-10-6-9-25-26(28)22-36(32(25)37)27(24-13-14-29(40-4)30(21-24)41-5)11-7-15-33(3)43(38,39)31-12-8-20-42-31/h6,8-10,12-14,20-21,23,27H,7,11,15-19,22H2,1-5H3/t27-/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]-N-methylthiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 626.85 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 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]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25127071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).