N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C39H41N5O7S2 — CID 74071787

IUPACN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2ccc(-c3ccon3)s2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C39H41N5O7S2/c1-26(27-9-5-4-6-10-27)42-20-22-43(23-21-42)32-12-7-11-29-37(32)39(46)44(38(29)45)31(28-14-15-33(49-2)34(25-28)50-3)13-8-19-40-53(47,48)36-17-16-35(52-36)30-18-24-51-41-30/h4-7,9-12,14-18,24-26,31,40H,8,13,19-23H2,1-3H3
InChIKeyRMJMTHGNGBMERO-UHFFFAOYSA-N
MW755.92 g/mol
LogP6.40
Rot. Bonds14

About N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 74071787) has the molecular formula C39H41N5O7S2 and a molecular weight of 755.92 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID74071787
Molecular FormulaC39H41N5O7S2
Molecular Weight755.92 g/mol
Exact Mass755.24
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2ccc(-c3ccon3)s2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C39H41N5O7S2/c1-26(27-9-5-4-6-10-27)42-20-22-43(23-21-42)32-12-7-11-29-37(32)39(46)44(38(29)45)31(28-14-15-33(49-2)34(25-28)50-3)13-8-19-40-53(47,48)36-17-16-35(52-36)30-18-24-51-41-30/h4-7,9-12,14-18,24-26,31,40H,8,13,19-23H2,1-3H3
InChIKeyRMJMTHGNGBMERO-UHFFFAOYSA-N
XLogP6.40
TPSA134.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 74071787) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)c2ccc(-c3ccon3)s2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is RMJMTHGNGBMERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O7S2/c1-26(27-9-5-4-6-10-27)42-20-22-43(23-21-42)32-12-7-11-29-37(32)39(46)44(38(29)45)31(28-14-15-33(49-2)34(25-28)50-3)13-8-19-40-53(47,48)36-17-16-35(52-36)30-18-24-51-41-30/h4-7,9-12,14-18,24-26,31,40H,8,13,19-23H2,1-3H3.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 755.92 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 74071787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).