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

C38H46N6O6S — CID 58295999

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)c1C
InChIInChI=1S/C38H46N6O6S/c1-6-43-27(3)35(25-39-43)51(47,48)40-19-11-16-31(29-17-18-33(49-4)34(24-29)50-5)44-37(45)30-14-10-15-32(36(30)38(44)46)42-22-20-41(21-23-42)26(2)28-12-8-7-9-13-28/h7-10,12-15,17-18,24-26,31,40H,6,11,16,19-23H2,1-5H3/t26-,31-/m1/s1
InChIKeyAOHNXYKSLGRNTI-MXBOTTGLSA-N
MW714.89 g/mol
LogP5.21
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-ethyl-5-methylpyrazole-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-ethyl-5-methylpyrazole-4-sulfonamide (PubChem CID 58295999) has the molecular formula C38H46N6O6S and a molecular weight of 714.89 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-ethyl-5-methylpyrazole-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-ethyl-5-methylpyrazole-4-sulfonamide
PubChem CID58295999
Molecular FormulaC38H46N6O6S
Molecular Weight714.89 g/mol
Exact Mass714.32
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)c1C
InChIInChI=1S/C38H46N6O6S/c1-6-43-27(3)35(25-39-43)51(47,48)40-19-11-16-31(29-17-18-33(49-4)34(24-29)50-5)44-37(45)30-14-10-15-32(36(30)38(44)46)42-22-20-41(21-23-42)26(2)28-12-8-7-9-13-28/h7-10,12-15,17-18,24-26,31,40H,6,11,16,19-23H2,1-5H3/t26-,31-/m1/s1
InChIKeyAOHNXYKSLGRNTI-MXBOTTGLSA-N
XLogP5.21
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 55.21
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-ethyl-5-methylpyrazole-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-ethyl-5-methylpyrazole-4-sulfonamide (CID 58295999) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethyl-5-methylpyrazole-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-ethyl-5-methylpyrazole-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-ethyl-5-methylpyrazole-4-sulfonamide is CCn1ncc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)c1C.
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-ethyl-5-methylpyrazole-4-sulfonamide?
The InChIKey is AOHNXYKSLGRNTI-MXBOTTGLSA-N. The full InChI is InChI=1S/C38H46N6O6S/c1-6-43-27(3)35(25-39-43)51(47,48)40-19-11-16-31(29-17-18-33(49-4)34(24-29)50-5)44-37(45)30-14-10-15-32(36(30)38(44)46)42-22-20-41(21-23-42)26(2)28-12-8-7-9-13-28/h7-10,12-15,17-18,24-26,31,40H,6,11,16,19-23H2,1-5H3/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-ethyl-5-methylpyrazole-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-ethyl-5-methylpyrazole-4-sulfonamide has a molecular weight of 714.89 g/mol, XLogP of 5.21, 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-ethyl-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 58295999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).