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

C38H46N6O6S — CID 74071801

IUPACN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2c(C)nn(C)c2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H46N6O6S/c1-25-36(27(3)41(4)40-25)51(47,48)39-19-11-16-31(29-17-18-33(49-5)34(24-29)50-6)44-37(45)30-14-10-15-32(35(30)38(44)46)43-22-20-42(21-23-43)26(2)28-12-8-7-9-13-28/h7-10,12-15,17-18,24,26,31,39H,11,16,19-23H2,1-6H3
InChIKeyFCASJPCXEQPGII-UHFFFAOYSA-N
MW714.89 g/mol
LogP5.03
Rot. Bonds13

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

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 74071801) has the molecular formula C38H46N6O6S and a molecular weight of 714.89 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]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID74071801
Molecular FormulaC38H46N6O6S
Molecular Weight714.89 g/mol
Exact Mass714.32
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2c(C)nn(C)c2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H46N6O6S/c1-25-36(27(3)41(4)40-25)51(47,48)39-19-11-16-31(29-17-18-33(49-5)34(24-29)50-6)44-37(45)30-14-10-15-32(35(30)38(44)46)43-22-20-42(21-23-43)26(2)28-12-8-7-9-13-28/h7-10,12-15,17-18,24,26,31,39H,11,16,19-23H2,1-6H3
InChIKeyFCASJPCXEQPGII-UHFFFAOYSA-N
XLogP5.03
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 55.03
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-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 74071801) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)c2c(C)nn(C)c2C)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]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is FCASJPCXEQPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6S/c1-25-36(27(3)41(4)40-25)51(47,48)39-19-11-16-31(29-17-18-33(49-5)34(24-29)50-6)44-37(45)30-14-10-15-32(35(30)38(44)46)43-22-20-42(21-23-43)26(2)28-12-8-7-9-13-28/h7-10,12-15,17-18,24,26,31,39H,11,16,19-23H2,1-6H3.
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]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 714.89 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 74071801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).