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

C30H36N4O6S2 — CID 44596964

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H36N4O6S2/c1-4-32-15-17-33(18-16-32)24-9-5-8-22-28(24)30(36)34(29(22)35)23(21-12-13-25(39-2)26(20-21)40-3)10-6-14-31-42(37,38)27-11-7-19-41-27/h5,7-9,11-13,19-20,23,31H,4,6,10,14-18H2,1-3H3/t23-/m1/s1
InChIKeyZCTNRDFMOMOCAX-HSZRJFAPSA-N
MW612.77 g/mol
LogP4.00
Rot. Bonds12

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 44596964) has the molecular formula C30H36N4O6S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID44596964
Molecular FormulaC30H36N4O6S2
Molecular Weight612.77 g/mol
Exact Mass612.21
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H36N4O6S2/c1-4-32-15-17-33(18-16-32)24-9-5-8-22-28(24)30(36)34(29(22)35)23(21-12-13-25(39-2)26(20-21)40-3)10-6-14-31-42(37,38)27-11-7-19-41-27/h5,7-9,11-13,19-20,23,31H,4,6,10,14-18H2,1-3H3/t23-/m1/s1
InChIKeyZCTNRDFMOMOCAX-HSZRJFAPSA-N
XLogP4.00
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]thiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 44596964) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-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]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide is CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cccs2)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]thiophene-2-sulfonamide?
The InChIKey is ZCTNRDFMOMOCAX-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36N4O6S2/c1-4-32-15-17-33(18-16-32)24-9-5-8-22-28(24)30(36)34(29(22)35)23(21-12-13-25(39-2)26(20-21)40-3)10-6-14-31-42(37,38)27-11-7-19-41-27/h5,7-9,11-13,19-20,23,31H,4,6,10,14-18H2,1-3H3/t23-/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]thiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 612.77 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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]thiophene-2-sulfonamide is sourced from PubChem (CID 44596964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).