N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

C28H32FN3O3S — CID 135334833

IUPACN-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C12CC(C1)C2
InChIInChI=1S/C28H32FN3O3S/c1-18(28-14-19(15-28)16-28)27(33)32-11-9-20(10-12-32)25-17-31(2)26-8-5-22(13-24(25)26)30-36(34,35)23-6-3-21(29)4-7-23/h3-8,13,17-20,30H,9-12,14-16H2,1-2H3/t18-,19?,28?/m0/s1
InChIKeyNGLYKTLRUQUDMX-VURWPYGMSA-N
MW509.65 g/mol
LogP5.26
Rot. Bonds6

About N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 135334833) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID135334833
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC NameN-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C12CC(C1)C2
InChIInChI=1S/C28H32FN3O3S/c1-18(28-14-19(15-28)16-28)27(33)32-11-9-20(10-12-32)25-17-31(2)26-8-5-22(13-24(25)26)30-36(34,35)23-6-3-21(29)4-7-23/h3-8,13,17-20,30H,9-12,14-16H2,1-2H3/t18-,19?,28?/m0/s1
InChIKeyNGLYKTLRUQUDMX-VURWPYGMSA-N
XLogP5.26
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-(9-Methanesulfonyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 11111992
3-[5-(4-Fluoro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-indol-1-yl]-propionic acid
CID 10321666
US9974785, Example 17
CID 118654344
US9974785, Example 12
CID 118654517
3-[5-(Benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid
CID 18926545
US10385036, Example 34
CID 122443207
US10385036, Example 28
CID 122443252
US10385036, Example 35
CID 135334817
N-[(4-Fluorophenyl)methyl]-1-[(1-methyl-1H-indol-5-YL)sulfonyl]piperidine-3-carboxamide
CID 16028840
1-(2-fluorophenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 2578788
3-(1H-indol-3-yl)-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-1-one
CID 7661824
N-(9-Dimethylsulfamoyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 11015360

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (CID 135334833) is N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is C[C@@H](C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C12CC(C1)C2.
What is the InChIKey of N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is NGLYKTLRUQUDMX-VURWPYGMSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-18(28-14-19(15-28)16-28)27(33)32-11-9-20(10-12-32)25-17-31(2)26-8-5-22(13-24(25)26)30-36(34,35)23-6-3-21(29)4-7-23/h3-8,13,17-20,30H,9-12,14-16H2,1-2H3/t18-,19?,28?/m0/s1.
What are the key properties of N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 509.65 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R)-2-(1-bicyclo[1.1.1]pentanyl)propanoyl]piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 135334833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).