N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

C27H32FN3O3S — CID 122443239

IUPACN-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(C(=O)C2CCCC2)CC[C@@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C27H32FN3O3S/c1-18-16-31(27(32)19-5-3-4-6-19)14-13-23(18)25-17-30(2)26-12-9-21(15-24(25)26)29-35(33,34)22-10-7-20(28)8-11-22/h7-12,15,17-19,23,29H,3-6,13-14,16H2,1-2H3/t18-,23+/m1/s1
InChIKeyLMLXETLMKQLISE-JPYJTQIMSA-N
MW497.64 g/mol
LogP5.26
Rot. Bonds5

About N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 122443239) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID122443239
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(C(=O)C2CCCC2)CC[C@@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C27H32FN3O3S/c1-18-16-31(27(32)19-5-3-4-6-19)14-13-23(18)25-17-30(2)26-12-9-21(15-24(25)26)29-35(33,34)22-10-7-20(28)8-11-22/h7-12,15,17-19,23,29H,3-6,13-14,16H2,1-2H3/t18-,23+/m1/s1
InChIKeyLMLXETLMKQLISE-JPYJTQIMSA-N
XLogP5.26
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
CID 446276
(S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
CID 446277
Oxsi-2
CID 6419747
N-(9-Methanesulfonyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 11111992
N-(9-Methyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 10892838
N-(9-Ethyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 10969955
N-(9-Isopropyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 10926406
4-fluoro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11280663
2-fluoro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11749539
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
1-(4-Fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10091613
1-(3,4-Difluoro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 10177537

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (CID 122443239) is N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is C[C@@H]1CN(C(=O)C2CCCC2)CC[C@@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12.
What is the InChIKey of N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is LMLXETLMKQLISE-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-18-16-31(27(32)19-5-3-4-6-19)14-13-23(18)25-17-30(2)26-12-9-21(15-24(25)26)29-35(33,34)22-10-7-20(28)8-11-22/h7-12,15,17-19,23,29H,3-6,13-14,16H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 497.64 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4S)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122443239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).