2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C22H29FN4O2S — CID 30578677

IUPAC2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN([C@@H](CNS(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCN3C)CC1
InChIInChI=1S/C22H29FN4O2S/c1-25-11-13-27(14-12-25)21(17-7-8-20-18(15-17)9-10-26(20)2)16-24-30(28,29)22-6-4-3-5-19(22)23/h3-8,15,21,24H,9-14,16H2,1-2H3/t21-/m0/s1
InChIKeyLYJKJNRVWBJNGL-NRFANRHFSA-N
MW432.57 g/mol
LogP2.09
Rot. Bonds6

About 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 30578677) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID30578677
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN([C@@H](CNS(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCN3C)CC1
InChIInChI=1S/C22H29FN4O2S/c1-25-11-13-27(14-12-25)21(17-7-8-20-18(15-17)9-10-26(20)2)16-24-30(28,29)22-6-4-3-5-19(22)23/h3-8,15,21,24H,9-14,16H2,1-2H3/t21-/m0/s1
InChIKeyLYJKJNRVWBJNGL-NRFANRHFSA-N
XLogP2.09
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 30578797
2,4-dimethyl-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30578732
2,5-difluoro-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907692
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907640
4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
2,4-difluoro-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]benzenesulfonamide
CID 90582385
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 40828955
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907157
N-[3-methyl-4-[[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 30578465
2-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169275

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 30578677) is 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is CN1CCN([C@@H](CNS(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCN3C)CC1.
What is the InChIKey of 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is LYJKJNRVWBJNGL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-25-11-13-27(14-12-25)21(17-7-8-20-18(15-17)9-10-26(20)2)16-24-30(28,29)22-6-4-3-5-19(22)23/h3-8,15,21,24H,9-14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 432.57 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 30578677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).