4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C22H28FN3O2S — CID 16907640

IUPAC4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc3c(c2)CCN3C)N2CCCC2)ccc1F
InChIInChI=1S/C22H28FN3O2S/c1-16-13-19(6-7-20(16)23)29(27,28)24-15-22(26-10-3-4-11-26)17-5-8-21-18(14-17)9-12-25(21)2/h5-8,13-14,22,24H,3-4,9-12,15H2,1-2H3
InChIKeySAYKXEVEPWZLIY-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.24
Rot. Bonds6

About 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 16907640) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID16907640
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc3c(c2)CCN3C)N2CCCC2)ccc1F
InChIInChI=1S/C22H28FN3O2S/c1-16-13-19(6-7-20(16)23)29(27,28)24-15-22(26-10-3-4-11-26)17-5-8-21-18(14-17)9-12-25(21)2/h5-8,13-14,22,24H,3-4,9-12,15H2,1-2H3
InChIKeySAYKXEVEPWZLIY-UHFFFAOYSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907157
1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 40828955
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30578677
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30578528
2,5-difluoro-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907692
3,4-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578479
2,4-dimethyl-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30578732
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 16907404

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 16907640) is 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(c2ccc3c(c2)CCN3C)N2CCCC2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is SAYKXEVEPWZLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-16-13-19(6-7-20(16)23)29(27,28)24-15-22(26-10-3-4-11-26)17-5-8-21-18(14-17)9-12-25(21)2/h5-8,13-14,22,24H,3-4,9-12,15H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16907640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).