(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide

C25H33FN4O3S — CID 92660738

IUPAC(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
SMILESCCC(=O)N1c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)cc2C[C@@H]1C
InChIInChI=1S/C25H33FN4O3S/c1-3-25(31)30-19(2)17-20-18-21(9-10-23(20)30)34(32,33)27-11-6-12-28-13-15-29(16-14-28)24-8-5-4-7-22(24)26/h4-5,7-10,18-19,27H,3,6,11-17H2,1-2H3/t19-/m0/s1
InChIKeyAUVNKBKBPSAIPQ-IBGZPJMESA-N
MW488.63 g/mol
LogP3.00
Rot. Bonds8

About (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide

(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 92660738) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
PubChem CID92660738
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
SMILESCCC(=O)N1c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)cc2C[C@@H]1C
InChIInChI=1S/C25H33FN4O3S/c1-3-25(31)30-19(2)17-20-18-21(9-10-23(20)30)34(32,33)27-11-6-12-28-13-15-29(16-14-28)24-8-5-4-7-22(24)26/h4-5,7-10,18-19,27H,3,6,11-17H2,1-2H3/t19-/m0/s1
InChIKeyAUVNKBKBPSAIPQ-IBGZPJMESA-N
XLogP3.00
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.00
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

2-methyl-N-(2-morpholin-4-ylethyl)-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 15992072
4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389063
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide
CID 98276414
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
2-methyl-N-[(4-methylphenyl)methyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 15993618
1-acetyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55511773
4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
1-acetyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55508288
(2S)-1-acetyl-2-methyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydroindole-5-sulfonamide
CID 92687840
2-methyl-1-propanoyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 46252888

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide (CID 92660738) is (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide is CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)cc2C[C@@H]1C.
What is the InChIKey of (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is AUVNKBKBPSAIPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-3-25(31)30-19(2)17-20-18-21(9-10-23(20)30)34(32,33)27-11-6-12-28-13-15-29(16-14-28)24-8-5-4-7-22(24)26/h4-5,7-10,18-19,27H,3,6,11-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 488.63 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 92660738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).