3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide

C25H33FN4O3S — CID 156806755

IUPAC3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
SMILESCN1CCN(CCCOc2ccc(S(=O)(=O)NCCCc3c[nH]c4ccccc34)cc2F)CC1
InChIInChI=1S/C25H33FN4O3S/c1-29-13-15-30(16-14-29)12-5-17-33-25-10-9-21(18-23(25)26)34(31,32)28-11-4-6-20-19-27-24-8-3-2-7-22(20)24/h2-3,7-10,18-19,27-28H,4-6,11-17H2,1H3
InChIKeyBATSCDYINOQMFA-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.23
Rot. Bonds11

About 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide

3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide (PubChem CID 156806755) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
PubChem CID156806755
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
SMILESCN1CCN(CCCOc2ccc(S(=O)(=O)NCCCc3c[nH]c4ccccc34)cc2F)CC1
InChIInChI=1S/C25H33FN4O3S/c1-29-13-15-30(16-14-29)12-5-17-33-25-10-9-21(18-23(25)26)34(31,32)28-11-4-6-20-19-27-24-8-3-2-7-22(20)24/h2-3,7-10,18-19,27-28H,4-6,11-17H2,1H3
InChIKeyBATSCDYINOQMFA-UHFFFAOYSA-N
XLogP3.23
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-(5-chloro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]naphthalene-1-sulfonamide
CID 156806854
N-[3-(5-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
CID 156806673
N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
CID 156806659
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 156806832
4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389063
3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 82913717
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899
3-chloro-4-(difluoromethoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 78871454
4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
7-fluoro-4-[2-[3-(1H-indol-3-yl)propylamino]ethoxy]-1,3-dihydroindol-2-one
CID 10618968
1-acetyl-N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 78820847
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 156806800

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide (CID 156806755) is 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide is CN1CCN(CCCOc2ccc(S(=O)(=O)NCCCc3c[nH]c4ccccc34)cc2F)CC1.
What is the InChIKey of 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
The InChIKey is BATSCDYINOQMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-29-13-15-30(16-14-29)12-5-17-33-25-10-9-21(18-23(25)26)34(31,32)28-11-4-6-20-19-27-24-8-3-2-7-22(20)24/h2-3,7-10,18-19,27-28H,4-6,11-17H2,1H3.
What are the key properties of 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide has a molecular weight of 488.63 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide is sourced from PubChem (CID 156806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).