N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide

C37H44N6O6S — CID 58945897

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cn1
InChIInChI=1S/C37H44N6O6S/c1-5-42-25-29(24-38-42)50(46,47)39-18-10-15-31(28-16-17-33(48-3)34(23-28)49-4)43-36(44)30-13-9-14-32(35(30)37(43)45)41-21-19-40(20-22-41)26(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23-26,31,39H,5,10,15,18-22H2,1-4H3/t26-,31-/m1/s1
InChIKeyWPNRPROJDOXVQX-MXBOTTGLSA-N
MW700.86 g/mol
LogP4.90
Rot. Bonds14

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 58945897) has the molecular formula C37H44N6O6S and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide
PubChem CID58945897
Molecular FormulaC37H44N6O6S
Molecular Weight700.86 g/mol
Exact Mass700.30
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cn1
InChIInChI=1S/C37H44N6O6S/c1-5-42-25-29(24-38-42)50(46,47)39-18-10-15-31(28-16-17-33(48-3)34(23-28)49-4)43-36(44)30-13-9-14-32(35(30)37(43)45)41-21-19-40(20-22-41)26(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23-26,31,39H,5,10,15,18-22H2,1-4H3/t26-,31-/m1/s1
InChIKeyWPNRPROJDOXVQX-MXBOTTGLSA-N
XLogP4.90
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.86
LogP ≤ 54.90
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-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide (CID 58945897) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cn1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is WPNRPROJDOXVQX-MXBOTTGLSA-N. The full InChI is InChI=1S/C37H44N6O6S/c1-5-42-25-29(24-38-42)50(46,47)39-18-10-15-31(28-16-17-33(48-3)34(23-28)49-4)43-36(44)30-13-9-14-32(35(30)37(43)45)41-21-19-40(20-22-41)26(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23-26,31,39H,5,10,15,18-22H2,1-4H3/t26-,31-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 700.86 g/mol, XLogP of 4.90, 14 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-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 58945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).