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

C37H41N5O6S — CID 23627781

IUPACN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2cccnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41N5O6S/c1-26(27-10-5-4-6-11-27)40-20-22-41(23-21-40)32-14-7-13-30-35(32)37(44)42(36(30)43)31(28-16-17-33(47-2)34(24-28)48-3)15-9-19-39-49(45,46)29-12-8-18-38-25-29/h4-8,10-14,16-18,24-26,31,39H,9,15,19-23H2,1-3H3/t26-,31?/m1/s1
InChIKeyDFYGRKWVSSSDAU-SYQKMTEESA-N
MW683.83 g/mol
LogP5.08
Rot. Bonds13

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

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide (PubChem CID 23627781) has the molecular formula C37H41N5O6S and a molecular weight of 683.83 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide
PubChem CID23627781
Molecular FormulaC37H41N5O6S
Molecular Weight683.83 g/mol
Exact Mass683.28
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2cccnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41N5O6S/c1-26(27-10-5-4-6-11-27)40-20-22-41(23-21-40)32-14-7-13-30-35(32)37(44)42(36(30)43)31(28-16-17-33(47-2)34(24-28)48-3)15-9-19-39-49(45,46)29-12-8-18-38-25-29/h4-8,10-14,16-18,24-26,31,39H,9,15,19-23H2,1-3H3/t26-,31?/m1/s1
InChIKeyDFYGRKWVSSSDAU-SYQKMTEESA-N
XLogP5.08
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.08
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-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide (CID 23627781) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)c2cccnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide?
The InChIKey is DFYGRKWVSSSDAU-SYQKMTEESA-N. The full InChI is InChI=1S/C37H41N5O6S/c1-26(27-10-5-4-6-11-27)40-20-22-41(23-21-40)32-14-7-13-30-35(32)37(44)42(36(30)43)31(28-16-17-33(47-2)34(24-28)48-3)15-9-19-39-49(45,46)29-12-8-18-38-25-29/h4-8,10-14,16-18,24-26,31,39H,9,15,19-23H2,1-3H3/t26-,31?/m1/s1.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide?
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide has a molecular weight of 683.83 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide is sourced from PubChem (CID 23627781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).