N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C22H30FN3O3S — CID 42389503

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN3O3S/c1-17-15-21(29-3)22(16-18(17)2)30(27,28)24-9-4-10-25-11-13-26(14-12-25)20-7-5-19(23)6-8-20/h5-8,15-16,24H,4,9-14H2,1-3H3
InChIKeyTWYRGJRCYOSMBR-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.94
Rot. Bonds8

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 42389503) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID42389503
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN3O3S/c1-17-15-21(29-3)22(16-18(17)2)30(27,28)24-9-4-10-25-11-13-26(14-12-25)20-7-5-19(23)6-8-20/h5-8,15-16,24H,4,9-14H2,1-3H3
InChIKeyTWYRGJRCYOSMBR-UHFFFAOYSA-N
XLogP2.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethylbenzenesulfonamide
CID 42267582
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 42267714
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
CID 42389477
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389269
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42267769
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide
CID 42267593
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 42389429
4-methoxy-2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 51121163
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
CID 42389425
2-methoxy-4-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylbenzenesulfonamide
CID 3132631

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 42389503) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is TWYRGJRCYOSMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-17-15-21(29-3)22(16-18(17)2)30(27,28)24-9-4-10-25-11-13-26(14-12-25)20-7-5-19(23)6-8-20/h5-8,15-16,24H,4,9-14H2,1-3H3.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 2.94, 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-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 42389503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).