N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide

C29H36FN3O3S — CID 122443207

IUPACN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide
SMILESC[C@@H](C(=O)N1CC[C@@H](c2cn(C)c3ccc(NS(=O)(=O)c4ccccc4F)cc23)[C@@H](C)C1)C1CCCC1
InChIInChI=1S/C29H36FN3O3S/c1-19-17-33(29(34)20(2)21-8-4-5-9-21)15-14-23(19)25-18-32(3)27-13-12-22(16-24(25)27)31-37(35,36)28-11-7-6-10-26(28)30/h6-7,10-13,16,18-21,23,31H,4-5,8-9,14-15,17H2,1-3H3/t19-,20+,23+/m0/s1
InChIKeyBICQVDFIOOOJTB-MIZPHKNDSA-N
MW525.69 g/mol
LogP5.90
Rot. Bonds6

About N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide

N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide (PubChem CID 122443207) has the molecular formula C29H36FN3O3S and a molecular weight of 525.69 g/mol. Its IUPAC name is N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide
PubChem CID122443207
Molecular FormulaC29H36FN3O3S
Molecular Weight525.69 g/mol
Exact Mass525.25
IUPAC NameN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide
SMILESC[C@@H](C(=O)N1CC[C@@H](c2cn(C)c3ccc(NS(=O)(=O)c4ccccc4F)cc23)[C@@H](C)C1)C1CCCC1
InChIInChI=1S/C29H36FN3O3S/c1-19-17-33(29(34)20(2)21-8-4-5-9-21)15-14-23(19)25-18-32(3)27-13-12-22(16-24(25)27)31-37(35,36)28-11-7-6-10-26(28)30/h6-7,10-13,16,18-21,23,31H,4-5,8-9,14-15,17H2,1-3H3/t19-,20+,23+/m0/s1
InChIKeyBICQVDFIOOOJTB-MIZPHKNDSA-N
XLogP5.90
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.90
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
2-(4-Fluorophenyl)-N-(3-Piperidin-4-Yl-1h-Indol-5-Yl)ethanamide
CID 75277373
N-(9-Isopropyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 10926406
N-(4-fluorobenzyl)-4-(1-methyl-1H-indol-3-yl)butanamide
CID 16018142
N-(3-fluorobenzyl)-4-(1-methyl-1H-indol-3-yl)butanamide
CID 22522928
1-(3,4-Difluoro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 10177537
3-[5-(4-Fluoro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-indol-1-yl]-propionic acid
CID 10321666

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide (CID 122443207) is N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide is C[C@@H](C(=O)N1CC[C@@H](c2cn(C)c3ccc(NS(=O)(=O)c4ccccc4F)cc23)[C@@H](C)C1)C1CCCC1.
What is the InChIKey of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide?
The InChIKey is BICQVDFIOOOJTB-MIZPHKNDSA-N. The full InChI is InChI=1S/C29H36FN3O3S/c1-19-17-33(29(34)20(2)21-8-4-5-9-21)15-14-23(19)25-18-32(3)27-13-12-22(16-24(25)27)31-37(35,36)28-11-7-6-10-26(28)30/h6-7,10-13,16,18-21,23,31H,4-5,8-9,14-15,17H2,1-3H3/t19-,20+,23+/m0/s1.
What are the key properties of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide?
N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide has a molecular weight of 525.69 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 122443207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).