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

C29H36N4O5S2 — CID 44597070

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C29H36N4O5S2/c1-31(40(35,36)28-10-6-18-39-28)15-5-9-24(21-11-12-26(37-2)27(19-21)38-3)33-20-23-22(29(33)34)7-4-8-25(23)32-16-13-30-14-17-32/h4,6-8,10-12,18-19,24,30H,5,9,13-17,20H2,1-3H3/t24-/m1/s1
InChIKeyCMIWIFCLMXWFBM-XMMPIXPASA-N
MW584.76 g/mol
LogP3.97
Rot. Bonds11

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 44597070) has the molecular formula C29H36N4O5S2 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
PubChem CID44597070
Molecular FormulaC29H36N4O5S2
Molecular Weight584.76 g/mol
Exact Mass584.21
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C29H36N4O5S2/c1-31(40(35,36)28-10-6-18-39-28)15-5-9-24(21-11-12-26(37-2)27(19-21)38-3)33-20-23-22(29(33)34)7-4-8-25(23)32-16-13-30-14-17-32/h4,6-8,10-12,18-19,24,30H,5,9,13-17,20H2,1-3H3/t24-/m1/s1
InChIKeyCMIWIFCLMXWFBM-XMMPIXPASA-N
XLogP3.97
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-piperazin-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-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide (CID 44597070) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-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-piperazin-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-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide is COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is CMIWIFCLMXWFBM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36N4O5S2/c1-31(40(35,36)28-10-6-18-39-28)15-5-9-24(21-11-12-26(37-2)27(19-21)38-3)33-20-23-22(29(33)34)7-4-8-25(23)32-16-13-30-14-17-32/h4,6-8,10-12,18-19,24,30H,5,9,13-17,20H2,1-3H3/t24-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 584.76 g/mol, XLogP of 3.97, 11 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-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 44597070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).