N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide

C31H40N6O6S — CID 44597069

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O6S/c1-6-35-15-17-36(18-16-35)25-10-7-9-23-29(25)31(39)37(30(23)38)24(22-12-13-26(42-4)27(19-22)43-5)11-8-14-32-44(40,41)28-20-34(3)21(2)33-28/h7,9-10,12-13,19-20,24,32H,6,8,11,14-18H2,1-5H3/t24-/m1/s1
InChIKeyOIWZZNWVSQIFAZ-XMMPIXPASA-N
MW624.76 g/mol
LogP2.98
Rot. Bonds12

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 44597069) has the molecular formula C31H40N6O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID44597069
Molecular FormulaC31H40N6O6S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O6S/c1-6-35-15-17-36(18-16-35)25-10-7-9-23-29(25)31(39)37(30(23)38)24(22-12-13-26(42-4)27(19-22)43-5)11-8-14-32-44(40,41)28-20-34(3)21(2)33-28/h7,9-10,12-13,19-20,24,32H,6,8,11,14-18H2,1-5H3/t24-/m1/s1
InChIKeyOIWZZNWVSQIFAZ-XMMPIXPASA-N
XLogP2.98
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (CID 44597069) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is OIWZZNWVSQIFAZ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40N6O6S/c1-6-35-15-17-36(18-16-35)25-10-7-9-23-29(25)31(39)37(30(23)38)24(22-12-13-26(42-4)27(19-22)43-5)11-8-14-32-44(40,41)28-20-34(3)21(2)33-28/h7,9-10,12-13,19-20,24,32H,6,8,11,14-18H2,1-5H3/t24-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 624.76 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 44597069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).