N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C25H37N3O3S — CID 42389281

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C25H37N3O3S/c1-18-19(2)21(4)25(22(5)20(18)3)32(29,30)26-12-7-13-27-14-16-28(17-15-27)23-8-10-24(31-6)11-9-23/h8-11,26H,7,12-17H2,1-6H3
InChIKeyBTHHIXLJWHZPHU-UHFFFAOYSA-N
MW459.66 g/mol
LogP3.73
Rot. Bonds8

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 42389281) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID42389281
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C25H37N3O3S/c1-18-19(2)21(4)25(22(5)20(18)3)32(29,30)26-12-7-13-27-14-16-28(17-15-27)23-8-10-24(31-6)11-9-23/h8-11,26H,7,12-17H2,1-6H3
InChIKeyBTHHIXLJWHZPHU-UHFFFAOYSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 6625085
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42267676
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389269
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
4-methoxy-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266899
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]-3-methylphenyl]acetamide
CID 42389371
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethylbenzenesulfonamide
CID 42267582
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]phenyl]propanamide
CID 42389365
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 29344500
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzenesulfonamide
CID 110445870
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 42267599

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 42389281) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is COc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is BTHHIXLJWHZPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-18-19(2)21(4)25(22(5)20(18)3)32(29,30)26-12-7-13-27-14-16-28(17-15-27)23-8-10-24(31-6)11-9-23/h8-11,26H,7,12-17H2,1-6H3.
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 459.66 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 42389281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).